0.4.5

fix struct_conn use for bond computation

.vscode/extensions.json

@@ -0,0 +1,18 @@
+{
+	// See http://go.microsoft.com/fwlink/?LinkId=827846 to learn about workspace recommendations.
+	// Extension identifier format: ${publisher}.${name}. Example: vscode.csharp
+
+	// List of extensions which should be recommended for users of this workspace.
+	"recommendations": [
+		"firsttris.vscode-jest-runner",
+		"ms-vscode.vscode-typescript-tslint-plugin",
+		"msjsdiag.debugger-for-chrome",
+		"slevesque.shader",
+		"stpn.vscode-graphql",
+		"wayou.vscode-todo-highlight"
+	],
+	// List of extensions recommended by VS Code that should not be recommended for users of this workspace.
+	"unwantedRecommendations": [
+
+	]
+}

.vscode/launch.json

@@ -0,0 +1,16 @@
+{
+    // Use IntelliSense to learn about possible attributes.
+    // Hover to view descriptions of existing attributes.
+    // For more information, visit: https://go.microsoft.com/fwlink/?linkid=830387
+    "version": "0.2.0",
+    "configurations": [
+        {
+            "type": "chrome",
+            "request": "launch",
+            "name": "Launch Mol* Viewer",
+            "url": "http://localhost:1338/build/viewer/index.html",
+            "sourceMaps": true,
+            "webRoot": "${workspaceFolder}"
+        }
+    ]
+}

README.md

@@ -62,6 +62,8 @@ This project builds on experience from previous solutions:
 ### Build with debug mode enabled:
     DEBUG=molstar npm run watch
 
+Debug/production mode in browsers can be turned on/off during runtime by calling ``setMolStarDebugMode(true/false, true/false)`` from the dev console.
+
 ### Build for production:
     NODE_ENV=production npm run build
 
@@ -85,7 +87,7 @@ and navigate to `build/viewer`
 Install CIFTools `npm install ciftools -g`
 
     cifschema -mip ../../../../mol-data -o src/mol-io/reader/cif/schema/mmcif.ts -p mmCIF
-    cifschema -mip ../../../../mol-data-o src/mol-io/reader/cif/schema/ccd.ts -p CCD
+    cifschema -mip ../../../../mol-data -o src/mol-io/reader/cif/schema/ccd.ts -p CCD
     cifschema -mip ../../../../mol-data -o src/mol-io/reader/cif/schema/bird.ts -p BIRD
 
 **GraphQL schemas**
@@ -95,7 +97,7 @@ Install CIFTools `npm install ciftools -g`
 ### Other scripts
 **Create chem comp bond table**
 
-    export NODE_PATH="lib"; node --max-old-space-size=8192 build/src/apps/chem-comp-bond/create-table.js build/data/ccb.bcif -b
+    export NODE_PATH="lib"; node --max-old-space-size=4096 lib/apps/chem-comp-bond/create-table.js build/data/ccb.bcif -b
 
 **Test model server**
 
@@ -133,14 +135,19 @@ To get syntax highlighting for shader and graphql files add the following to Vis
 
 ## Publish
 
-## Prerelease
+### Prerelease
     npm version prerelease # asumes the current version ends with '-dev.X'
     npm publish --tag next
 
-## Release
+### Release
     npm version 0.X.0 # provide valid semver string
     npm publish
 
+## Deploy
+    npm run test
+    npm run build
+    node ./scripts/deploy.js # currently updates the viewer on molstar.org/viewer
+
 ## Contributing
 Just open an issue or make a pull request. All contributions are welcome.
 

data/cif-core.csv

@@ -0,0 +1,60 @@
+audit.block_doi
+
+database_code.depnum_ccdc_archive
+
+chemical.name_systematic
+chemical.name_common
+chemical.melting_point
+
+chemical_formula.moiety
+chemical_formula.sum
+chemical_formula.weight
+
+atom_type.symbol
+atom_type.description
+
+atom_type_scat.dispersion_real
+atom_type_scat.dispersion_imag
+atom_type_scat.source
+
+space_group.crystal_system
+space_group.name_H-M_full
+space_group_symop.operation_xyz
+
+cell.length_a
+cell.length_b
+cell.length_c
+cell.angle_alpha
+cell.angle_beta
+cell.angle_gamma
+cell.volume
+cell.formula_units_Z
+
+atom_site.label
+atom_site.type_symbol
+atom_site.fract_x
+atom_site.fract_y
+atom_site.fract_z
+atom_site.U_iso_or_equiv
+atom_site.adp_type
+atom_site.occupancy
+atom_site.calc_flag
+atom_site.refinement_flags
+atom_site.disorder_assembly
+atom_site.disorder_group
+
+atom_site.site_symmetry_multiplicity
+
+atom_site_aniso.label
+atom_site_aniso.U_11
+atom_site_aniso.U_22
+atom_site_aniso.U_33
+atom_site_aniso.U_23
+atom_site_aniso.U_13
+atom_site_aniso.U_12
+
+geom_bond.atom_site_label_1
+geom_bond.atom_site_label_2
+geom_bond.distance
+geom_bond.site_symmetry_2
+geom_bond.publ_flag

data/rcsb-graphql/codegen.js

@@ -4,7 +4,7 @@ const path = require('path')
 const basePath = path.join(__dirname, '..', '..', 'src', 'mol-model-props', 'rcsb', 'graphql')
 
 generate({
-    schema: 'http://rest-dev.rcsb.org/graphql',
+    schema: 'http://rest-staging.rcsb.org/graphql',
     documents: {
         [path.join(basePath, 'symmetry.gql.ts')]: {
             loader: path.join(__dirname, 'loader.js')

examples/867861-core.cif

@@ -0,0 +1,884 @@
+####################################################################### 
+# 
+# This file contains crystal structure data downloaded from the 
+# Cambridge Structural Database (CSD) hosted by the Cambridge 
+# Crystallographic Data Centre (CCDC).
+# 
+# Full information about CCDC data access policies and citation 
+# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
+# 
+# Audit and citation data items may have been added by the CCDC. 
+# Please retain this information to preserve the provenance of 
+# this file and to allow appropriate attribution of the data. 
+# 
+#######################################################################
+
+data_n1379
+_audit_block_doi                 10.5517/ccy42jn
+_database_code_depnum_ccdc_archive 'CCDC 867861'
+loop_
+_citation_id
+_citation_doi
+_citation_year
+1 10.1002/chem.201202070 2012
+_audit_update_record             
+;
+2012-02-20 deposited with the CCDC.
+2016-10-08 downloaded from the CCDC.
+;
+
+_audit_creation_method           SHELXL-97
+_chemical_name_systematic        
+;
+?
+;
+_chemical_name_common            ?
+_chemical_melting_point          ?
+_chemical_formula_moiety         'C76 H90 N10 O14 4(C2 F3 O2) 4(C2 H3 N)'
+_chemical_formula_sum            'C92 H102 F12 N14 O22'
+_chemical_formula_weight         1983.88
+
+loop_
+_atom_type_symbol
+_atom_type_description
+_atom_type_scat_dispersion_real
+_atom_type_scat_dispersion_imag
+_atom_type_scat_source
+C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+
+_symmetry_cell_setting           Triclinic
+_symmetry_space_group_name_H-M   P-1
+
+loop_
+_symmetry_equiv_pos_as_xyz
+'x, y, z'
+'-x, -y, -z'
+
+_cell_length_a                   11.0829(8)
+_cell_length_b                   14.6829(10)
+_cell_length_c                   16.8532(17)
+_cell_angle_alpha                105.728(6)
+_cell_angle_beta                 100.310(6)
+_cell_angle_gamma                110.620(4)
+_cell_volume                     2353.3(3)
+_cell_formula_units_Z            1
+_cell_measurement_temperature    100(2)
+_cell_measurement_reflns_used    5934
+_cell_measurement_theta_min      2.86
+_cell_measurement_theta_max      64.30
+
+_exptl_crystal_description       plate
+_exptl_crystal_colour            violet
+_exptl_crystal_size_max          0.57
+_exptl_crystal_size_mid          0.18
+_exptl_crystal_size_min          0.05
+_exptl_crystal_density_meas      ?
+_exptl_crystal_density_diffrn    1.400
+_exptl_crystal_density_method    ?
+_exptl_crystal_F_000             1036
+_exptl_absorpt_coefficient_mu    0.995
+_exptl_absorpt_correction_type   integration
+_exptl_absorpt_correction_T_min  0.6022
+_exptl_absorpt_correction_T_max  0.9482
+_exptl_absorpt_process_details   'XPREP, face-indexed'
+
+_exptl_special_details           
+;
+?
+;
+
+_diffrn_ambient_temperature      100(2)
+_diffrn_radiation_wavelength     1.54178
+_diffrn_radiation_type           CuK\a
+_diffrn_radiation_source         microsource
+_diffrn_radiation_monochromator  'Quazar optics'
+_diffrn_measurement_device_type  'Bruker APEX-II CCD'
+_diffrn_measurement_method       '\f and \w scans'
+_diffrn_detector_area_resol_mean ?
+_diffrn_reflns_number            16613
+_diffrn_reflns_av_R_equivalents  0.1477
+_diffrn_reflns_av_sigmaI/netI    0.1112
+_diffrn_reflns_limit_h_min       -12
+_diffrn_reflns_limit_h_max       8
+_diffrn_reflns_limit_k_min       -17
+_diffrn_reflns_limit_k_max       17
+_diffrn_reflns_limit_l_min       -19
+_diffrn_reflns_limit_l_max       19
+_diffrn_reflns_theta_min         2.86
+_diffrn_reflns_theta_max         64.94
+_reflns_number_total             7680
+_reflns_number_gt                5560
+_reflns_threshold_expression     >2sigma(I)
+
+_computing_data_collection       'Bruker APEX2'
+_computing_cell_refinement       'Bruker SAINT'
+_computing_data_reduction        'Bruker SAINT'
+_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
+_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
+_computing_molecular_graphics    'Bruker SHELXTL'
+_computing_publication_material  'Bruker SHELXTL'
+
+_refine_special_details          
+;
+Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
+goodness of fit S are based on F^2^, conventional R-factors R are based
+on F, with F set to zero for negative F^2^. The threshold expression of
+F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
+not relevant to the choice of reflections for refinement. R-factors based
+on F^2^ are statistically about twice as large as those based on F, and R-
+factors based on ALL data will be even larger.
+Rigid bond restraints (esd 0.002) were imposed on the displacement parameters,
+as well as restraints on similar amplitudes (esd 0.002) separated by less
+than 1.7 Ang. on C27, C29, and N102.
+Distance restraints were refined on the bond between C28 and C29.
+;
+
+_refine_ls_structure_factor_coef Fsqd
+_refine_ls_matrix_type           full
+_refine_ls_weighting_scheme      calc
+_refine_ls_weighting_details     
+'calc w=1/[\s^2^(Fo^2^)+(0.1912P)^2^+4.8134P] where P=(Fo^2^+2Fc^2^)/3'
+_atom_sites_solution_primary     direct
+_atom_sites_solution_secondary   difmap
+_atom_sites_solution_hydrogens   geom
+_refine_ls_hydrogen_treatment    mixed
+_refine_ls_extinction_method     none
+_refine_ls_extinction_coef       ?
+_refine_ls_number_reflns         7680
+_refine_ls_number_parameters     633
+_refine_ls_number_restraints     1
+_refine_ls_R_factor_all          0.1349
+_refine_ls_R_factor_gt           0.1101
+_refine_ls_wR_factor_ref         0.3402
+_refine_ls_wR_factor_gt          0.3102
+_refine_ls_goodness_of_fit_ref   1.089
+_refine_ls_restrained_S_all      1.096
+_refine_ls_shift/su_max          0.000
+_refine_ls_shift/su_mean         0.000
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+_atom_site_symmetry_multiplicity
+_atom_site_calc_flag
+_atom_site_refinement_flags
+_atom_site_disorder_assembly
+_atom_site_disorder_group
+C1 C -0.3373(4) -0.2086(3) -0.2547(3) 0.0229(10) Uani 1 1 d . . .
+H1 H -0.3820 -0.2827 -0.2795 0.027 Uiso 1 1 calc R . .
+C2 C -0.1956(4) -0.0511(3) -0.2602(3) 0.0215(10) Uani 1 1 d . . .
+H2 H -0.1401 -0.0147 -0.2886 0.026 Uiso 1 1 calc R . .
+C3 C -0.3583(4) -0.1574(3) -0.1814(3) 0.0213(9) Uani 1 1 d . . .
+H3 H -0.4168 -0.1960 -0.1558 0.026 Uiso 1 1 calc R . .
+C4 C -0.2146(4) 0.0039(3) -0.1873(3) 0.0180(9) Uani 1 1 d . . .
+H4 H -0.1736 0.0780 -0.1660 0.022 Uiso 1 1 calc R . .
+C5 C -0.2943(4) -0.0488(3) -0.1440(3) 0.0163(9) Uani 1 1 d . . .
+C6 C -0.3053(4) 0.0091(3) -0.0600(3) 0.0170(9) Uani 1 1 d . . .
+C7 C -0.3538(4) -0.0444(3) -0.0071(3) 0.0193(9) Uani 1 1 d . . .
+H7 H -0.3850 -0.1181 -0.0264 0.023 Uiso 1 1 calc R . .
+C8 C -0.2620(4) 0.1168(3) -0.0291(3) 0.0194(9) Uani 1 1 d . . .
+H8 H -0.2304 0.1553 -0.0640 0.023 Uiso 1 1 calc R . .
+C9 C -0.3563(4) 0.0094(3) 0.0725(3) 0.0218(10) Uani 1 1 d . . .
+H9 H -0.3904 -0.0276 0.1077 0.026 Uiso 1 1 calc R . .
+C10 C -0.2648(4) 0.1679(3) 0.0515(3) 0.0190(9) Uani 1 1 d . . .
+H10 H -0.2340 0.2416 0.0724 0.023 Uiso 1 1 calc R . .
+C11 C -0.3024(4) 0.1707(4) 0.1919(3) 0.0227(10) Uani 1 1 d . . .
+H11A H -0.3772 0.1277 0.2088 0.027 Uiso 1 1 calc R . .
+H11B H -0.3094 0.2371 0.1964 0.027 Uiso 1 1 calc R . .
+C12 C -0.1670(4) 0.1920(3) 0.2509(2) 0.0184(9) Uani 1 1 d . . .
+C13 C -0.1547(5) 0.1179(4) 0.2849(3) 0.0223(10) Uani 1 1 d . . .
+H13 H -0.2328 0.0589 0.2788 0.027 Uiso 1 1 calc R . .
+C14 C -0.0541(4) 0.2821(3) 0.2667(2) 0.0204(9) Uani 1 1 d . . .
+H14 H -0.0631 0.3352 0.2475 0.024 Uiso 1 1 calc R . .
+C15 C -0.0272(5) 0.1313(4) 0.3277(3) 0.0231(10) Uani 1 1 d . . .
+H15 H -0.0192 0.0806 0.3506 0.028 Uiso 1 1 calc R . .
+C16 C 0.0731(4) 0.2946(3) 0.3110(2) 0.0195(9) Uani 1 1 d . . .
+C17 C 0.0890(4) 0.2163(3) 0.3381(2) 0.0204(10) Uani 1 1 d . . .
+C18 C 0.2252(5) 0.2149(4) 0.3687(3) 0.0273(11) Uani 1 1 d . . .
+H18A H 0.2965 0.2872 0.3968 0.033 Uiso 1 1 calc R . .
+H18B H 0.2237 0.1802 0.4116 0.033 Uiso 1 1 calc R . .
+C19 C 0.2862(4) 0.4582(4) 0.3974(3) 0.0247(10) Uani 1 1 d . . .
+H19 H 0.3032 0.4532 0.4530 0.030 Uiso 1 1 calc R . .
+C20 C 0.3577(5) 0.5371(4) 0.3739(3) 0.0279(11) Uani 1 1 d . . .
+C21 C 0.4805(5) 0.6358(4) 0.4267(3) 0.0333(12) Uani 1 1 d . . .
+H21A H 0.4882 0.6869 0.3975 0.040 Uiso 1 1 calc R . .
+H21B H 0.4699 0.6656 0.4837 0.040 Uiso 1 1 calc R . .
+C22 C 0.6303(6) 0.5857(4) 0.3599(3) 0.0374(12) Uani 1 1 d . . .
+H22A H 0.6523 0.6416 0.3355 0.045 Uiso 1 1 calc R . .
+H22B H 0.5494 0.5242 0.3176 0.045 Uiso 1 1 calc R . .
+C23 C 0.7460(6) 0.5575(5) 0.3762(4) 0.0413(13) Uani 1 1 d . . .
+H23A H 0.7730 0.5406 0.3231 0.050 Uiso 1 1 calc R . .
+H23B H 0.8246 0.6169 0.4226 0.050 Uiso 1 1 calc R . .
+C24 C 0.7952(6) 0.4206(5) 0.3967(4) 0.0496(16) Uani 1 1 d . . .
+H24A H 0.8893 0.4743 0.4264 0.060 Uiso 1 1 calc R . .
+H24B H 0.7870 0.3874 0.3353 0.060 Uiso 1 1 calc R . .
+C25 C 0.7663(11) 0.3428(7) 0.4361(4) 0.074(3) Uani 1 1 d . . .
+H25A H 0.8372 0.3165 0.4378 0.089 Uiso 1 1 calc R . .
+H25B H 0.7691 0.3754 0.4965 0.089 Uiso 1 1 calc R . .
+C26 C 0.6441(8) 0.1838(7) 0.4342(5) 0.071(2) Uani 1 1 d . . .
+H26A H 0.7153 0.1600 0.4249 0.085 Uiso 1 1 calc R . .
+H26B H 0.6577 0.2137 0.4970 0.085 Uiso 1 1 calc R . .
+C27 C 0.5204(10) 0.1080(8) 0.3921(7) 0.125(5) Uani 1 1 d . . .
+H27A H 0.5220 0.0408 0.3913 0.150 Uiso 1 1 calc R . .
+H27B H 0.4964 0.1039 0.3313 0.150 Uiso 1 1 calc R . .
+C28 C 0.3730(9) 0.0886(7) 0.4988(5) 0.097(4) Uani 1 1 d D . .
+H28A H 0.4284 0.0506 0.5097 0.116 Uiso 1 1 calc R . .
+H28B H 0.4078 0.1526 0.5510 0.116 Uiso 1 1 calc R . .
+C29 C 0.2559(11) 0.033(2) 0.4964(8) 0.281(16) Uani 1 1 d D . .
+H29A H 0.2452 0.0690 0.5518 0.337 Uiso 1 1 calc R . .
+H29B H 0.2589 -0.0322 0.5000 0.337 Uiso 1 1 calc R . .
+C30 C 0.0569(12) -0.1026(9) 0.4169(5) 0.089(3) Uani 1 1 d . . .
+H30A H 0.0442 -0.1134 0.4708 0.107 Uiso 1 1 calc R . .
+H30B H 0.1035 -0.1448 0.3928 0.107 Uiso 1 1 calc R . .
+C31 C -0.0702(10) -0.1360(6) 0.3569(6) 0.083(3) Uani 1 1 d . . .
+H31A H -0.1307 -0.2064 0.3530 0.100 Uiso 1 1 calc R . .
+H31B H -0.1113 -0.0878 0.3776 0.100 Uiso 1 1 calc R . .
+C32 C -0.1964(9) -0.1774(5) 0.2168(5) 0.067(2) Uani 1 1 d . . .
+H32A H -0.2564 -0.2441 0.2195 0.080 Uiso 1 1 calc R . .
+H32B H -0.2342 -0.1258 0.2343 0.080 Uiso 1 1 calc R . .
+C33 C -0.1881(7) -0.1926(5) 0.1297(4) 0.0593(19) Uani 1 1 d . . .
+H33A H -0.2803 -0.2327 0.0880 0.071 Uiso 1 1 calc R . .
+H33B H -0.1354 -0.2340 0.1169 0.071 Uiso 1 1 calc R . .
+C34 C -0.0909(4) -0.0989(4) 0.0440(3) 0.0231(10) Uani 1 1 d . . .
+C35 C -0.1178(5) -0.1907(4) -0.0206(3) 0.0290(11) Uani 1 1 d . . .
+H35 H -0.1660 -0.2560 -0.0162 0.035 Uiso 1 1 calc R . .
+C36 C -0.0214(4) -0.0005(3) 0.0371(3) 0.0182(9) Uani 1 1 d . . .
+C37 C 0.0055(4) 0.0950(3) 0.1019(3) 0.0212(10) Uani 1 1 d . . .
+H37 H -0.0240 0.0948 0.1515 0.025 Uiso 1 1 calc R . .
+C38 C 0.0734(4) 0.1868(4) 0.0931(3) 0.0249(10) Uani 1 1 d . . .
+H38 H 0.0914 0.2503 0.1372 0.030 Uiso 1 1 calc R . .
+N1 N -0.2553(3) -0.1567(3) -0.2921(2) 0.0202(8) Uani 1 1 d . . .
+N2 N -0.3112(3) 0.1137(3) 0.1013(2) 0.0181(8) Uani 1 1 d . . .
+N3 N 0.1854(4) 0.3880(3) 0.3242(2) 0.0221(8) Uani 1 1 d . . .
+N4 N 0.1947(4) 0.4236(3) 0.2574(2) 0.0281(9) Uani 1 1 d . . .
+N5 N 0.2991(4) 0.5136(3) 0.2881(3) 0.0315(10) Uani 1 1 d . . .
+O1 O 0.6028(3) 0.6210(3) 0.4395(2) 0.0301(8) Uani 1 1 d . . .
+O2 O 0.7045(4) 0.4689(3) 0.4018(2) 0.0429(10) Uani 1 1 d . . .
+O3 O 0.6381(7) 0.2580(4) 0.3907(4) 0.0743(17) Uani 1 1 d . . .
+O4 O 0.4041(4) 0.1218(3) 0.4321(2) 0.0412(10) Uani 1 1 d . . .
+O5 O 0.1363(5) 0.0023(6) 0.4355(3) 0.0786(19) Uani 1 1 d . . .
+O6 O -0.0597(6) -0.1394(4) 0.2749(3) 0.0757(17) Uani 1 1 d . . .
+O7 O -0.1244(3) -0.0939(3) 0.1185(2) 0.0320(8) Uani 1 1 d . . .
+C101 C 0.6294(5) 0.3676(4) 0.1211(3) 0.0286(11) Uani 1 1 d . . .
+C102 C 0.5798(8) 0.4458(5) 0.1022(5) 0.066(2) Uani 1 1 d . . .
+C103 C 0.5077(5) 0.8961(4) 0.2466(3) 0.0342(12) Uani 1 1 d . . .
+C104 C 0.3819(8) 0.8078(6) 0.2433(5) 0.077(3) Uani 1 1 d . . .
+C105 C 0.0707(7) 0.4215(5) 0.0313(4) 0.0516(16) Uani 1 1 d . . .
+C106 C 0.2104(7) 0.4969(6) 0.0645(5) 0.066(2) Uani 1 1 d . . .
+H10A H 0.2627 0.4718 0.0303 0.099 Uiso 1 1 calc R . .
+H10B H 0.2471 0.5066 0.1251 0.099 Uiso 1 1 calc R . .
+H10C H 0.2161 0.5637 0.0606 0.099 Uiso 1 1 calc R . .
+C107 C 0.0569(7) 0.6249(7) 0.2999(5) 0.071(2) Uani 1 1 d . . .
+C108 C 0.0316(8) 0.5978(7) 0.2128(5) 0.077(2) Uani 1 1 d . . .
+H10D H 0.0994 0.5753 0.1954 0.115 Uiso 1 1 calc R . .
+H10E H 0.0360 0.6581 0.1969 0.115 Uiso 1 1 calc R . .
+H10F H -0.0588 0.5404 0.1833 0.115 Uiso 1 1 calc R . .
+O101 O 0.5421(4) 0.2774(3) 0.0882(3) 0.0463(10) Uani 1 1 d . . .
+O102 O 0.7472(4) 0.4014(3) 0.1666(3) 0.0485(11) Uani 1 1 d . . .
+O103 O 0.4882(4) 0.9389(3) 0.1955(2) 0.0356(9) Uani 1 1 d . . .
+O104 O 0.6107(4) 0.9176(3) 0.3029(3) 0.0517(11) Uani 1 1 d . . .
+F101 F 0.4877(8) 0.4530(7) 0.1408(4) 0.148(3) Uani 1 1 d . . .
+F102 F 0.5188(6) 0.4177(4) 0.0191(3) 0.105(2) Uani 1 1 d . . .
+F103 F 0.6733(8) 0.5407(3) 0.1298(5) 0.160(4) Uani 1 1 d . . .
+F104 F 0.2811(5) 0.7655(4) 0.1734(3) 0.098(2) Uani 1 1 d . . .
+F105 F 0.3328(8) 0.8406(9) 0.3070(4) 0.233(7) Uani 1 1 d . . .
+F106 F 0.4002(9) 0.7351(6) 0.2617(7) 0.224(6) Uani 1 1 d . . .
+N101 N -0.0392(7) 0.3613(5) 0.0045(4) 0.0715(19) Uani 1 1 d . . .
+N102 N 0.0774(10) 0.6479(13) 0.3716(6) 0.185(7) Uani 1 1 d . . .
+
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_23
+_atom_site_aniso_U_13
+_atom_site_aniso_U_12
+C1 0.015(2) 0.023(2) 0.022(2) -0.0003(18) -0.0032(18) 0.0097(17)
+C2 0.021(2) 0.032(2) 0.012(2) 0.0047(17) -0.0022(17) 0.0168(19)
+C3 0.0099(19) 0.030(2) 0.021(2) 0.0059(18) -0.0007(17) 0.0104(17)
+C4 0.017(2) 0.027(2) 0.0111(19) 0.0045(16) -0.0012(16) 0.0157(18)
+C5 0.0087(18) 0.025(2) 0.0134(19) 0.0028(16) -0.0032(15) 0.0121(16)
+C6 0.0075(18) 0.031(2) 0.014(2) 0.0067(17) -0.0017(15) 0.0130(17)
+C7 0.0074(18) 0.029(2) 0.019(2) 0.0047(17) 0.0003(16) 0.0093(17)
+C8 0.0135(19) 0.028(2) 0.013(2) 0.0039(17) -0.0035(16) 0.0120(17)
+C9 0.013(2) 0.031(2) 0.020(2) 0.0072(18) 0.0012(17) 0.0105(18)
+C10 0.0112(19) 0.029(2) 0.018(2) 0.0066(17) 0.0025(16) 0.0122(17)
+C11 0.019(2) 0.038(2) 0.014(2) 0.0056(18) 0.0059(17) 0.0178(19)
+C12 0.019(2) 0.029(2) 0.0068(18) -0.0007(16) 0.0013(16) 0.0169(18)
+C13 0.024(2) 0.030(2) 0.013(2) 0.0023(17) 0.0047(18) 0.0159(19)
+C14 0.027(2) 0.027(2) 0.0079(19) -0.0015(16) 0.0012(17) 0.0200(19)
+C15 0.030(2) 0.034(2) 0.012(2) 0.0056(17) 0.0059(18) 0.023(2)
+C16 0.023(2) 0.028(2) 0.0057(18) -0.0018(16) 0.0027(16) 0.0154(19)
+C17 0.024(2) 0.032(2) 0.0063(18) -0.0012(16) 0.0008(16) 0.0209(19)
+C18 0.028(2) 0.040(3) 0.010(2) -0.0024(18) -0.0038(18) 0.025(2)
+C19 0.023(2) 0.034(2) 0.012(2) -0.0015(18) -0.0024(17) 0.017(2)
+C20 0.024(2) 0.031(2) 0.019(2) 0.0008(19) -0.0030(19) 0.011(2)
+C21 0.027(3) 0.034(3) 0.028(3) -0.001(2) 0.001(2) 0.014(2)
+C22 0.038(3) 0.046(3) 0.027(3) 0.011(2) 0.010(2) 0.018(2)
+C23 0.039(3) 0.054(3) 0.033(3) 0.012(3) 0.015(2) 0.022(3)
+C24 0.051(3) 0.061(4) 0.034(3) -0.002(3) 0.006(3) 0.038(3)
+C25 0.145(8) 0.082(5) 0.039(4) 0.023(4) 0.042(5) 0.090(6)
+C26 0.068(5) 0.096(6) 0.055(4) 0.020(4) 0.007(4) 0.053(5)
+C27 0.105(7) 0.115(7) 0.120(8) -0.033(6) -0.051(6) 0.106(7)
+C28 0.082(6) 0.105(6) 0.049(4) 0.052(4) -0.036(4) -0.012(5)
+C29 0.074(7) 0.62(4) 0.114(10) 0.252(18) 0.001(7) 0.029(14)
+C30 0.149(9) 0.141(9) 0.054(5) 0.065(5) 0.057(6) 0.113(8)
+C31 0.110(7) 0.062(5) 0.082(6) 0.050(4) 0.030(5) 0.021(5)
+C32 0.094(6) 0.046(4) 0.061(4) 0.021(3) 0.040(4) 0.021(4)
+C33 0.056(4) 0.048(4) 0.046(4) 0.013(3) 0.018(3) -0.007(3)
+C34 0.014(2) 0.035(2) 0.014(2) 0.0059(18) -0.0019(17) 0.0096(18)
+C35 0.025(2) 0.032(2) 0.021(2) 0.0050(19) -0.0033(19) 0.010(2)
+C36 0.0082(18) 0.030(2) 0.0130(19) 0.0013(17) -0.0030(15) 0.0125(17)
+C37 0.017(2) 0.032(2) 0.013(2) -0.0004(17) -0.0039(16) 0.0181(19)
+C38 0.024(2) 0.029(2) 0.016(2) -0.0031(18) -0.0035(18) 0.017(2)
+N1 0.0187(18) 0.032(2) 0.0087(16) -0.0003(14) -0.0050(14) 0.0193(16)
+N2 0.0109(16) 0.033(2) 0.0095(16) 0.0031(14) -0.0003(13) 0.0141(15)
+N3 0.0216(18) 0.030(2) 0.0120(17) -0.0001(15) -0.0016(14) 0.0163(16)
+N4 0.029(2) 0.029(2) 0.0150(18) 0.0034(16) -0.0032(16) 0.0089(17)
+N5 0.033(2) 0.032(2) 0.021(2) 0.0036(17) -0.0041(17) 0.0140(18)
+O1 0.0235(17) 0.0363(18) 0.0205(16) 0.0026(14) 0.0003(13) 0.0105(14)
+O2 0.054(2) 0.060(2) 0.031(2) 0.0152(18) 0.0199(18) 0.040(2)
+O3 0.137(5) 0.064(3) 0.083(4) 0.044(3) 0.084(4) 0.073(4)
+O4 0.0309(19) 0.049(2) 0.043(2) 0.0191(18) -0.0025(16) 0.0215(17)
+O5 0.045(3) 0.155(6) 0.048(3) 0.062(3) 0.024(2) 0.031(3)
+O6 0.093(4) 0.048(3) 0.058(3) 0.026(2) -0.016(3) 0.012(3)
+O7 0.0255(17) 0.045(2) 0.0179(16) 0.0091(14) 0.0051(14) 0.0090(15)
+C101 0.033(3) 0.030(3) 0.021(2) 0.0047(19) 0.011(2) 0.014(2)
+C102 0.082(5) 0.053(4) 0.047(4) 0.000(3) -0.010(4) 0.039(4)
+C103 0.041(3) 0.035(3) 0.021(2) 0.008(2) -0.002(2) 0.017(2)
+C104 0.073(5) 0.069(5) 0.048(4) 0.042(4) -0.023(4) -0.012(4)
+C105 0.055(4) 0.045(3) 0.055(4) 0.018(3) 0.001(3) 0.028(3)
+C106 0.057(4) 0.060(4) 0.070(5) 0.018(4) 0.001(4) 0.026(4)
+C107 0.041(4) 0.113(7) 0.059(5) 0.035(4) 0.016(3) 0.028(4)
+C108 0.057(4) 0.081(5) 0.061(5) 0.019(4) 0.011(4) 0.003(4)
+O101 0.033(2) 0.038(2) 0.060(3) 0.0192(19) 0.0048(19) 0.0098(17)
+O102 0.041(2) 0.038(2) 0.053(2) 0.0099(18) -0.0001(19) 0.0125(18)
+O103 0.038(2) 0.043(2) 0.0269(18) 0.0176(16) 0.0086(15) 0.0154(17)
+O104 0.043(2) 0.055(2) 0.045(2) 0.023(2) -0.0085(19) 0.0130(19)
+F101 0.159(6) 0.220(8) 0.099(4) 0.007(5) 0.016(4) 0.166(7)
+F102 0.148(5) 0.067(3) 0.074(3) 0.030(2) -0.031(3) 0.045(3)
+F103 0.177(7) 0.030(2) 0.180(6) 0.007(3) -0.087(5) 0.030(3)
+F104 0.073(3) 0.084(3) 0.072(3) 0.054(2) -0.037(2) -0.028(2)
+F105 0.132(6) 0.291(12) 0.076(4) 0.035(6) 0.034(4) -0.108(8)
+F106 0.161(7) 0.104(5) 0.286(11) 0.146(7) -0.127(7) -0.041(5)
+N101 0.063(4) 0.050(3) 0.082(4) 0.025(3) -0.013(3) 0.018(3)
+N102 0.077(6) 0.35(2) 0.072(6) 0.079(9) 0.015(5) 0.027(9)
+
+_geom_special_details            
+;
+All esds (except the esd in the dihedral angle between two l.s. planes)
+are estimated using the full covariance matrix. The cell esds are taken
+into account individually in the estimation of esds in distances, angles
+and torsion angles; correlations between esds in cell parameters are only
+used when they are defined by crystal symmetry. An approximate (isotropic)
+treatment of cell esds is used for estimating esds involving l.s. planes.
+;
+
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_site_symmetry_2
+_geom_bond_publ_flag
+C1 N1 1.334(6) . ?
+C1 C3 1.367(6) . ?
+C1 H1 0.9500 . ?
+C2 N1 1.353(6) . ?
+C2 C4 1.371(6) . ?
+C2 H2 0.9500 . ?
+C3 C5 1.394(6) . ?
+C3 H3 0.9500 . ?
+C4 C5 1.403(6) . ?
+C4 H4 0.9500 . ?
+C5 C6 1.490(6) . ?
+C6 C8 1.390(6) . ?
+C6 C7 1.397(6) . ?
+C7 C9 1.371(6) . ?
+C7 H7 0.9500 . ?
+C8 C10 1.375(6) . ?
+C8 H8 0.9500 . ?
+C9 N2 1.342(6) . ?
+C9 H9 0.9500 . ?
+C10 N2 1.352(6) . ?
+C10 H10 0.9500 . ?
+C11 N2 1.497(5) . ?
+C11 C12 1.517(6) . ?
+C11 H11A 0.9900 . ?
+C11 H11B 0.9900 . ?
+C12 C14 1.382(6) . ?
+C12 C13 1.396(6) . ?
+C13 C15 1.384(6) . ?
+C13 H13 0.9500 . ?
+C14 C16 1.395(6) . ?
+C14 H14 0.9500 . ?
+C15 C17 1.383(7) . ?
+C15 H15 0.9500 . ?
+C16 C17 1.400(6) . ?
+C16 N3 1.418(6) . ?
+C17 C18 1.515(6) . ?
+C18 N1 1.505(5) 2 ?
+C18 H18A 0.9900 . ?
+C18 H18B 0.9900 . ?
+C19 N3 1.356(5) . ?
+C19 C20 1.357(7) . ?
+C19 H19 0.9500 . ?
+C20 N5 1.366(6) . ?
+C20 C21 1.491(6) . ?
+C21 O1 1.435(6) . ?
+C21 H21A 0.9900 . ?
+C21 H21B 0.9900 . ?
+C22 O1 1.429(6) . ?
+C22 C23 1.484(8) . ?
+C22 H22A 0.9900 . ?
+C22 H22B 0.9900 . ?
+C23 O2 1.431(7) . ?
+C23 H23A 0.9900 . ?
+C23 H23B 0.9900 . ?
+C24 O2 1.420(7) . ?
+C24 C25 1.442(11) . ?
+C24 H24A 0.9900 . ?
+C24 H24B 0.9900 . ?
+C25 O3 1.416(11) . ?
+C25 H25A 0.9900 . ?
+C25 H25B 0.9900 . ?
+C26 C27 1.331(12) . ?
+C26 O3 1.481(9) . ?
+C26 H26A 0.9900 . ?
+C26 H26B 0.9900 . ?
+C27 O4 1.605(11) . ?
+C27 H27A 0.9900 . ?
+C27 H27B 0.9900 . ?
+C28 C29 1.252(12) . ?
+C28 O4 1.391(8) . ?
+C28 H28A 0.9900 . ?
+C28 H28B 0.9900 . ?
+C29 O5 1.361(11) . ?
+C29 H29A 0.9900 . ?
+C29 H29B 0.9900 . ?
+C30 O5 1.388(12) . ?
+C30 C31 1.407(13) . ?
+C30 H30A 0.9900 . ?
+C30 H30B 0.9900 . ?
+C31 O6 1.396(10) . ?
+C31 H31A 0.9900 . ?
+C31 H31B 0.9900 . ?
+C32 C33 1.449(9) . ?
+C32 O6 1.464(10) . ?
+C32 H32A 0.9900 . ?
+C32 H32B 0.9900 . ?
+C33 O7 1.453(7) . ?
+C33 H33A 0.9900 . ?
+C33 H33B 0.9900 . ?
+C34 O7 1.362(5) . ?
+C34 C35 1.377(7) . ?
+C34 C36 1.425(7) . ?
+C35 C38 1.404(7) 2 ?
+C35 H35 0.9500 . ?
+C36 C36 1.417(9) 2 ?
+C36 C37 1.417(6) . ?
+C37 C38 1.356(7) . ?
+C37 H37 0.9500 . ?
+C38 C35 1.404(7) 2 ?
+C38 H38 0.9500 . ?
+N1 C18 1.505(5) 2 ?
+N3 N4 1.370(5) . ?
+N4 N5 1.300(6) . ?
+C101 O101 1.227(6) . ?
+C101 O102 1.232(6) . ?
+C101 C102 1.518(9) . ?
+C102 F103 1.301(9) . ?
+C102 F102 1.318(8) . ?
+C102 F101 1.324(11) . ?
+C103 O104 1.224(6) . ?
+C103 O103 1.227(6) . ?
+C103 C104 1.512(9) . ?
+C104 F106 1.260(10) . ?
+C104 F104 1.290(7) . ?
+C104 F105 1.341(14) . ?
+C105 N101 1.139(9) . ?
+C105 C106 1.443(10) . ?
+C106 H10A 0.9800 . ?
+C106 H10B 0.9800 . ?
+C106 H10C 0.9800 . ?
+C107 N102 1.118(11) . ?
+C107 C108 1.360(11) . ?
+C108 H10D 0.9800 . ?
+C108 H10E 0.9800 . ?
+C108 H10F 0.9800 . ?
+
+loop_
+_geom_angle_atom_site_label_1
+_geom_angle_atom_site_label_2
+_geom_angle_atom_site_label_3
+_geom_angle
+_geom_angle_site_symmetry_1
+_geom_angle_site_symmetry_3
+_geom_angle_publ_flag
+N1 C1 C3 121.3(4) . . ?
+N1 C1 H1 119.3 . . ?
+C3 C1 H1 119.3 . . ?
+N1 C2 C4 120.4(4) . . ?
+N1 C2 H2 119.8 . . ?
+C4 C2 H2 119.8 . . ?
+C1 C3 C5 120.4(4) . . ?
+C1 C3 H3 119.8 . . ?
+C5 C3 H3 119.8 . . ?
+C2 C4 C5 120.4(4) . . ?
+C2 C4 H4 119.8 . . ?
+C5 C4 H4 119.8 . . ?
+C3 C5 C4 116.9(4) . . ?
+C3 C5 C6 121.8(4) . . ?
+C4 C5 C6 121.2(4) . . ?
+C8 C6 C7 117.6(4) . . ?
+C8 C6 C5 122.4(4) . . ?
+C7 C6 C5 119.9(4) . . ?
+C9 C7 C6 120.1(4) . . ?
+C9 C7 H7 120.0 . . ?
+C6 C7 H7 120.0 . . ?
+C10 C8 C6 120.4(4) . . ?
+C10 C8 H8 119.8 . . ?
+C6 C8 H8 119.8 . . ?
+N2 C9 C7 120.9(4) . . ?
+N2 C9 H9 119.5 . . ?
+C7 C9 H9 119.5 . . ?
+N2 C10 C8 120.3(4) . . ?
+N2 C10 H10 119.8 . . ?
+C8 C10 H10 119.8 . . ?
+N2 C11 C12 107.7(3) . . ?
+N2 C11 H11A 110.2 . . ?
+C12 C11 H11A 110.2 . . ?
+N2 C11 H11B 110.2 . . ?
+C12 C11 H11B 110.2 . . ?
+H11A C11 H11B 108.5 . . ?
+C14 C12 C13 119.9(4) . . ?
+C14 C12 C11 120.0(4) . . ?
+C13 C12 C11 120.0(4) . . ?
+C15 C13 C12 119.2(4) . . ?
+C15 C13 H13 120.4 . . ?
+C12 C13 H13 120.4 . . ?
+C12 C14 C16 119.7(4) . . ?
+C12 C14 H14 120.2 . . ?
+C16 C14 H14 120.2 . . ?
+C17 C15 C13 122.1(4) . . ?
+C17 C15 H15 118.9 . . ?
+C13 C15 H15 118.9 . . ?
+C14 C16 C17 121.1(4) . . ?
+C14 C16 N3 117.0(4) . . ?
+C17 C16 N3 121.8(4) . . ?
+C15 C17 C16 117.5(4) . . ?
+C15 C17 C18 119.0(4) . . ?
+C16 C17 C18 123.2(4) . . ?
+N1 C18 C17 109.0(3) 2 . ?
+N1 C18 H18A 109.9 2 . ?
+C17 C18 H18A 109.9 . . ?
+N1 C18 H18B 109.9 2 . ?
+C17 C18 H18B 109.9 . . ?
+H18A C18 H18B 108.3 . . ?
+N3 C19 C20 105.0(4) . . ?
+N3 C19 H19 127.5 . . ?
+C20 C19 H19 127.5 . . ?
+C19 C20 N5 108.7(4) . . ?
+C19 C20 C21 129.7(4) . . ?
+N5 C20 C21 121.6(5) . . ?
+O1 C21 C20 113.0(4) . . ?
+O1 C21 H21A 109.0 . . ?
+C20 C21 H21A 109.0 . . ?
+O1 C21 H21B 109.0 . . ?
+C20 C21 H21B 109.0 . . ?
+H21A C21 H21B 107.8 . . ?
+O1 C22 C23 109.1(4) . . ?
+O1 C22 H22A 109.9 . . ?
+C23 C22 H22A 109.9 . . ?
+O1 C22 H22B 109.9 . . ?
+C23 C22 H22B 109.9 . . ?
+H22A C22 H22B 108.3 . . ?
+O2 C23 C22 108.0(5) . . ?
+O2 C23 H23A 110.1 . . ?
+C22 C23 H23A 110.1 . . ?
+O2 C23 H23B 110.1 . . ?
+C22 C23 H23B 110.1 . . ?
+H23A C23 H23B 108.4 . . ?
+O2 C24 C25 110.9(6) . . ?
+O2 C24 H24A 109.5 . . ?
+C25 C24 H24A 109.5 . . ?
+O2 C24 H24B 109.5 . . ?
+C25 C24 H24B 109.5 . . ?
+H24A C24 H24B 108.0 . . ?
+O3 C25 C24 112.1(6) . . ?
+O3 C25 H25A 109.2 . . ?
+C24 C25 H25A 109.2 . . ?
+O3 C25 H25B 109.2 . . ?
+C24 C25 H25B 109.2 . . ?
+H25A C25 H25B 107.9 . . ?
+C27 C26 O3 98.8(7) . . ?
+C27 C26 H26A 112.0 . . ?
+O3 C26 H26A 112.0 . . ?
+C27 C26 H26B 112.0 . . ?
+O3 C26 H26B 112.0 . . ?
+H26A C26 H26B 109.7 . . ?
+C26 C27 O4 114.9(7) . . ?
+C26 C27 H27A 108.5 . . ?
+O4 C27 H27A 108.5 . . ?
+C26 C27 H27B 108.5 . . ?
+O4 C27 H27B 108.5 . . ?
+H27A C27 H27B 107.5 . . ?
+C29 C28 O4 124.1(6) . . ?
+C29 C28 H28A 106.3 . . ?
+O4 C28 H28A 106.3 . . ?
+C29 C28 H28B 106.3 . . ?
+O4 C28 H28B 106.3 . . ?
+H28A C28 H28B 106.4 . . ?
+C28 C29 O5 128.7(9) . . ?
+C28 C29 H29A 105.1 . . ?
+O5 C29 H29A 105.1 . . ?
+C28 C29 H29B 105.1 . . ?
+O5 C29 H29B 105.1 . . ?
+H29A C29 H29B 105.9 . . ?
+O5 C30 C31 110.9(6) . . ?
+O5 C30 H30A 109.5 . . ?
+C31 C30 H30A 109.5 . . ?
+O5 C30 H30B 109.5 . . ?
+C31 C30 H30B 109.5 . . ?
+H30A C30 H30B 108.1 . . ?
+O6 C31 C30 111.7(8) . . ?
+O6 C31 H31A 109.3 . . ?
+C30 C31 H31A 109.3 . . ?
+O6 C31 H31B 109.3 . . ?
+C30 C31 H31B 109.3 . . ?
+H31A C31 H31B 107.9 . . ?
+C33 C32 O6 108.1(6) . . ?
+C33 C32 H32A 110.1 . . ?
+O6 C32 H32A 110.1 . . ?
+C33 C32 H32B 110.1 . . ?
+O6 C32 H32B 110.1 . . ?
+H32A C32 H32B 108.4 . . ?
+C32 C33 O7 111.8(5) . . ?
+C32 C33 H33A 109.3 . . ?
+O7 C33 H33A 109.3 . . ?
+C32 C33 H33B 109.3 . . ?
+O7 C33 H33B 109.3 . . ?
+H33A C33 H33B 107.9 . . ?
+O7 C34 C35 124.0(4) . . ?
+O7 C34 C36 115.2(4) . . ?
+C35 C34 C36 120.8(4) . . ?
+C34 C35 C38 119.3(5) . 2 ?
+C34 C35 H35 120.4 . . ?
+C38 C35 H35 120.4 2 . ?
+C36 C36 C37 119.6(5) 2 . ?
+C36 C36 C34 118.4(5) 2 . ?
+C37 C36 C34 121.9(4) . . ?
+C38 C37 C36 119.9(4) . . ?
+C38 C37 H37 120.1 . . ?
+C36 C37 H37 120.1 . . ?
+C37 C38 C35 122.0(4) . 2 ?
+C37 C38 H38 119.0 . . ?
+C35 C38 H38 119.0 2 . ?
+C1 N1 C2 120.4(4) . . ?
+C1 N1 C18 120.5(4) . 2 ?
+C2 N1 C18 119.1(4) . 2 ?
+C9 N2 C10 120.6(4) . . ?
+C9 N2 C11 119.3(4) . . ?
+C10 N2 C11 119.9(4) . . ?
+C19 N3 N4 110.0(4) . . ?
+C19 N3 C16 130.4(4) . . ?
+N4 N3 C16 119.3(3) . . ?
+N5 N4 N3 107.0(3) . . ?
+N4 N5 C20 109.4(4) . . ?
+C22 O1 C21 112.0(4) . . ?
+C24 O2 C23 111.2(5) . . ?
+C25 O3 C26 101.1(6) . . ?
+C28 O4 C27 123.6(7) . . ?
+C29 O5 C30 109.4(11) . . ?
+C31 O6 C32 107.8(7) . . ?
+C34 O7 C33 116.5(4) . . ?
+O101 C101 O102 129.2(5) . . ?
+O101 C101 C102 113.1(5) . . ?
+O102 C101 C102 117.7(5) . . ?
+F103 C102 F102 108.6(7) . . ?
+F103 C102 F101 104.9(7) . . ?
+F102 C102 F101 105.0(7) . . ?
+F103 C102 C101 114.3(6) . . ?
+F102 C102 C101 112.4(5) . . ?
+F101 C102 C101 111.0(7) . . ?
+O104 C103 O103 130.2(5) . . ?
+O104 C103 C104 115.4(5) . . ?
+O103 C103 C104 114.3(5) . . ?
+F106 C104 F104 107.4(7) . . ?
+F106 C104 F105 99.1(9) . . ?
+F104 C104 F105 105.1(9) . . ?
+F106 C104 C103 115.6(8) . . ?
+F104 C104 C103 117.1(5) . . ?
+F105 C104 C103 110.5(7) . . ?
+N101 C105 C106 179.3(9) . . ?
+C105 C106 H10A 109.5 . . ?
+C105 C106 H10B 109.5 . . ?
+H10A C106 H10B 109.5 . . ?
+C105 C106 H10C 109.5 . . ?
+H10A C106 H10C 109.5 . . ?
+H10B C106 H10C 109.5 . . ?
+N102 C107 C108 179.3(14) . . ?
+C107 C108 H10D 109.5 . . ?
+C107 C108 H10E 109.5 . . ?
+H10D C108 H10E 109.5 . . ?
+C107 C108 H10F 109.5 . . ?
+H10D C108 H10F 109.5 . . ?
+H10E C108 H10F 109.5 . . ?
+
+loop_
+_geom_torsion_atom_site_label_1
+_geom_torsion_atom_site_label_2
+_geom_torsion_atom_site_label_3
+_geom_torsion_atom_site_label_4
+_geom_torsion
+_geom_torsion_site_symmetry_1
+_geom_torsion_site_symmetry_2
+_geom_torsion_site_symmetry_3
+_geom_torsion_site_symmetry_4
+_geom_torsion_publ_flag
+N1 C1 C3 C5 0.3(6) . . . . ?
+N1 C2 C4 C5 1.1(6) . . . . ?
+C1 C3 C5 C4 3.1(6) . . . . ?
+C1 C3 C5 C6 -174.6(4) . . . . ?
+C2 C4 C5 C3 -3.8(5) . . . . ?
+C2 C4 C5 C6 173.9(3) . . . . ?
+C3 C5 C6 C8 -168.8(4) . . . . ?
+C4 C5 C6 C8 13.6(5) . . . . ?
+C3 C5 C6 C7 14.7(5) . . . . ?
+C4 C5 C6 C7 -162.9(4) . . . . ?
+C8 C6 C7 C9 -0.6(5) . . . . ?
+C5 C6 C7 C9 176.0(3) . . . . ?
+C7 C6 C8 C10 1.4(5) . . . . ?
+C5 C6 C8 C10 -175.2(3) . . . . ?
+C6 C7 C9 N2 -0.7(6) . . . . ?
+C6 C8 C10 N2 -0.8(6) . . . . ?
+N2 C11 C12 C14 88.4(5) . . . . ?
+N2 C11 C12 C13 -87.7(5) . . . . ?
+C14 C12 C13 C15 -5.7(6) . . . . ?
+C11 C12 C13 C15 170.4(4) . . . . ?
+C13 C12 C14 C16 4.9(6) . . . . ?
+C11 C12 C14 C16 -171.2(4) . . . . ?
+C12 C13 C15 C17 0.2(6) . . . . ?
+C12 C14 C16 C17 1.4(6) . . . . ?
+C12 C14 C16 N3 179.1(3) . . . . ?
+C13 C15 C17 C16 5.9(6) . . . . ?
+C13 C15 C17 C18 -167.5(4) . . . . ?
+C14 C16 C17 C15 -6.7(6) . . . . ?
+N3 C16 C17 C15 175.7(4) . . . . ?
+C14 C16 C17 C18 166.4(4) . . . . ?
+N3 C16 C17 C18 -11.2(6) . . . . ?
+C15 C17 C18 N1 83.8(5) . . . 2 ?
+C16 C17 C18 N1 -89.3(5) . . . 2 ?
+N3 C19 C20 N5 0.2(5) . . . . ?
+N3 C19 C20 C21 -179.5(5) . . . . ?
+C19 C20 C21 O1 78.8(7) . . . . ?
+N5 C20 C21 O1 -100.9(6) . . . . ?
+O1 C22 C23 O2 66.1(5) . . . . ?
+O2 C24 C25 O3 65.4(6) . . . . ?
+O3 C26 C27 O4 -86.2(9) . . . . ?
+O4 C28 C29 O5 -7(4) . . . . ?
+O5 C30 C31 O6 69.5(9) . . . . ?
+O6 C32 C33 O7 -71.5(8) . . . . ?
+O7 C34 C35 C38 -177.1(4) . . . 2 ?
+C36 C34 C35 C38 1.4(6) . . . 2 ?
+O7 C34 C36 C36 177.6(4) . . . 2 ?
+C35 C34 C36 C36 -1.1(7) . . . 2 ?
+O7 C34 C36 C37 -2.5(6) . . . . ?
+C35 C34 C36 C37 178.9(4) . . . . ?
+C36 C36 C37 C38 -0.8(7) 2 . . . ?
+C34 C36 C37 C38 179.2(4) . . . . ?
+C36 C37 C38 C35 0.5(6) . . . 2 ?
+C3 C1 N1 C2 -3.1(6) . . . . ?
+C3 C1 N1 C18 175.3(4) . . . 2 ?
+C4 C2 N1 C1 2.4(6) . . . . ?
+C4 C2 N1 C18 -176.0(3) . . . 2 ?
+C7 C9 N2 C10 1.4(6) . . . . ?
+C7 C9 N2 C11 -173.8(3) . . . . ?
+C8 C10 N2 C9 -0.6(6) . . . . ?
+C8 C10 N2 C11 174.5(3) . . . . ?
+C12 C11 N2 C9 85.7(4) . . . . ?
+C12 C11 N2 C10 -89.6(4) . . . . ?
+C20 C19 N3 N4 -0.2(5) . . . . ?
+C20 C19 N3 C16 -174.0(4) . . . . ?
+C14 C16 N3 C19 129.4(5) . . . . ?
+C17 C16 N3 C19 -52.9(6) . . . . ?
+C14 C16 N3 N4 -43.9(5) . . . . ?
+C17 C16 N3 N4 133.8(4) . . . . ?
+C19 N3 N4 N5 0.2(5) . . . . ?
+C16 N3 N4 N5 174.8(4) . . . . ?
+N3 N4 N5 C20 -0.1(5) . . . . ?
+C19 C20 N5 N4 -0.1(6) . . . . ?
+C21 C20 N5 N4 179.7(4) . . . . ?
+C23 C22 O1 C21 -171.9(4) . . . . ?
+C20 C21 O1 C22 63.3(6) . . . . ?
+C25 C24 O2 C23 170.3(5) . . . . ?
+C22 C23 O2 C24 164.7(4) . . . . ?
+C24 C25 O3 C26 170.9(5) . . . . ?
+C27 C26 O3 C25 177.5(7) . . . . ?
+C29 C28 O4 C27 -129(2) . . . . ?
+C26 C27 O4 C28 -85.6(11) . . . . ?
+C28 C29 O5 C30 136(3) . . . . ?
+C31 C30 O5 C29 177.4(11) . . . . ?
+C30 C31 O6 C32 178.6(7) . . . . ?
+C33 C32 O6 C31 -173.5(6) . . . . ?
+C35 C34 O7 C33 2.2(7) . . . . ?
+C36 C34 O7 C33 -176.4(5) . . . . ?
+C32 C33 O7 C34 169.3(6) . . . . ?
+O101 C101 C102 F103 -174.2(7) . . . . ?
+O102 C101 C102 F103 6.5(10) . . . . ?
+O101 C101 C102 F102 -49.8(9) . . . . ?
+O102 C101 C102 F102 130.9(7) . . . . ?
+O101 C101 C102 F101 67.5(7) . . . . ?
+O102 C101 C102 F101 -111.9(7) . . . . ?
+O104 C103 C104 F106 -34.8(12) . . . . ?
+O103 C103 C104 F106 149.3(9) . . . . ?
+O104 C103 C104 F104 -163.1(8) . . . . ?
+O103 C103 C104 F104 21.0(11) . . . . ?
+O104 C103 C104 F105 76.7(10) . . . . ?
+O103 C103 C104 F105 -99.2(8) . . . . ?
+
+_diffrn_measured_fraction_theta_max 0.961
+_diffrn_reflns_theta_full        64.94
+_diffrn_measured_fraction_theta_full 0.961
+_refine_diff_density_max         1.693
+_refine_diff_density_min         -0.992
+_refine_diff_density_rms         0.109
+
+# start Validation Reply Form
+_vrf_PLAT213_I                   
+;
+PROBLEM: Atom C5 has ADP max/min Ratio ..... 5.1 oblat
+RESPONSE: The atoms of the glycol chain and of the CBPQT4+ ring showed elongated
+displacement parameters. Attempts to model this disorder did not significantly
+improve the refinement.
+;
+_vrf_PLAT222_I                   
+;
+PROBLEM: Large Non-Solvent H Uiso(max)/Uiso(min) .. 10.0 Ratio
+RESPONSE: Hydrogen atoms were refined as riding models with their isotropic
+displacement parameters linked to their parent atoms.
+In this case the parent atom exhibits disorder with an elongated
+displacement parameter and therefore the riding hydrogen atom is also large.
+;
+_vrf_PLAT241_I                   
+;
+PROBLEM: Check High Ueq as Compared to Neighbors for C27
+RESPONSE: C27 and C29 are part of the disordered glycol chain, however they
+are bonded to C26 and O5 which are relatively well-ordered parts of the
+structure.
+;
+
+# end Validation Reply Form
+
+
+

package.json

@@ -1,6 +1,6 @@
 {
   "name": "molstar",
-  "version": "0.2.2",
+  "version": "0.4.5",
   "description": "A comprehensive macromolecular library.",
   "homepage": "https://github.com/molstar/molstar#readme",
   "repository": {
@@ -15,14 +15,16 @@
     "test": "npm run lint && jest",
     "build": "npm run build-tsc && npm run build-extra && npm run build-webpack",
     "build-tsc": "tsc",
-    "build-extra": "cpx \"src/**/*.{scss,woff,woff2,ttf,otf,eot,svg,html}\" lib/",
+    "build-extra": "cpx \"src/**/*.{scss,woff,woff2,ttf,otf,eot,svg,html,ico}\" lib/",
     "build-webpack": "webpack --mode production",
     "watch": "concurrently --kill-others \"npm:watch-tsc\" \"npm:watch-extra\" \"npm:watch-webpack\"",
     "watch-tsc": "tsc -watch",
-    "watch-extra": "cpx \"src/**/*.{scss,woff,woff2,ttf,otf,eot,svg,html}\" lib/ --watch",
+    "watch-extra": "cpx \"src/**/*.{scss,woff,woff2,ttf,otf,eot,svg,html,ico}\" lib/ --watch",
     "watch-webpack": "webpack -w --mode development --display minimal",
+    "serve": "http-server -p 1338",
     "model-server": "node lib/servers/model/server.js",
     "model-server-watch": "nodemon --watch lib lib/servers/model/server.js",
+    "volume-server": "node lib/servers/volume/server.js --idMap em 'test/${id}.mdb' --defaultPort  1336",
     "preversion": "npm run test",
     "postversion": "git push && git push --tags",
     "prepublishOnly": "npm run test && npm run build"
@@ -62,53 +64,54 @@
   "license": "MIT",
   "devDependencies": {
     "benchmark": "^2.1.4",
-    "circular-dependency-plugin": "^5.0.2",
-    "concurrently": "^4.1.0",
+    "circular-dependency-plugin": "^5.2.0",
+    "concurrently": "^5.0.0",
     "cpx": "^1.5.0",
-    "css-loader": "^2.1.1",
+    "css-loader": "^3.2.0",
     "extra-watch-webpack-plugin": "^1.0.3",
-    "file-loader": "^3.0.1",
+    "file-loader": "^4.2.0",
+    "fs-extra": "^8.1.0",
     "graphql-code-generator": "^0.18.2",
     "graphql-codegen-time": "^0.18.2",
     "graphql-codegen-typescript-template": "^0.18.2",
-    "jest": "^24.8.0",
+    "http-server": "^0.11.1",
+    "jest": "^24.9.0",
     "jest-raw-loader": "^1.0.1",
-    "mini-css-extract-plugin": "^0.7.0",
-    "node-sass": "^4.12.0",
-    "raw-loader": "^2.0.0",
-    "resolve-url-loader": "^3.1.0",
-    "sass-loader": "^7.1.0",
-    "style-loader": "^0.23.1",
-    "ts-jest": "^24.0.2",
-    "tslint": "^5.17.0",
-    "typescript": "^3.5.1",
-    "uglify-js": "^3.6.0",
-    "util.promisify": "^1.0.0",
-    "webpack": "^4.32.2",
-    "webpack-cli": "^3.3.2"
+    "mini-css-extract-plugin": "^0.8.0",
+    "node-sass": "^4.13.0",
+    "raw-loader": "^3.1.0",
+    "resolve-url-loader": "^3.1.1",
+    "sass-loader": "^8.0.0",
+    "simple-git": "^1.126.0",
+    "style-loader": "^1.0.0",
+    "ts-jest": "^24.1.0",
+    "tslint": "^5.20.1",
+    "typescript": "^3.7.2",
+    "webpack": "^4.41.2",
+    "webpack-cli": "^3.3.10"
   },
   "dependencies": {
     "@types/argparse": "^1.0.36",
     "@types/benchmark": "^1.0.31",
-    "@types/compression": "0.0.36",
-    "@types/express": "^4.16.1",
-    "@types/jest": "^24.0.13",
-    "@types/node": "^12.0.4",
-    "@types/node-fetch": "^2.3.4",
-    "@types/react": "^16.8.19",
-    "@types/react-dom": "^16.8.4",
-    "@types/swagger-ui-dist": "3.0.0",
-    "@types/webgl2": "0.0.4",
+    "@types/compression": "1.0.1",
+    "@types/express": "^4.17.2",
+    "@types/jest": "^24.0.23",
+    "@types/node": "^12.12.9",
+    "@types/node-fetch": "^2.5.3",
+    "@types/react": "^16.9.11",
+    "@types/react-dom": "^16.9.4",
+    "@types/swagger-ui-dist": "3.0.3",
     "argparse": "^1.0.10",
     "compression": "^1.7.4",
     "express": "^4.17.1",
-    "graphql": "^14.3.1",
+    "graphql": "^14.5.8",
     "immutable": "^3.8.2",
     "node-fetch": "^2.6.0",
-    "react": "^16.8.6",
-    "react-dom": "^16.8.6",
-    "rxjs": "^6.5.2",
-    "swagger-ui-dist": "^3.22.2",
+    "react": "^16.12.0",
+    "react-dom": "^16.12.0",
+    "rxjs": "^6.5.3",
+    "swagger-ui-dist": "^3.24.3",
+    "util.promisify": "^1.0.0",
     "xhr2": "^0.2.0"
   }
 }

scripts/deploy.js

@@ -0,0 +1,59 @@
+/**
+ * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+const git = require('simple-git')
+const path = require('path')
+const fs = require("fs")
+const fse = require("fs-extra")
+
+const remoteUrl = "https://github.com/molstar/molstar.github.io.git"
+const buildDir = path.resolve(__dirname, '../build/')
+const deployDir = path.resolve(buildDir, 'deploy/')
+const localPath = path.resolve(deployDir, 'molstar.github.io/')
+
+function log(command, stdout, stderr) {
+    if (command) {
+        console.log('\n###', command)
+        stdout.pipe(process.stdout)
+        stderr.pipe(process.stderr)
+    }
+}
+
+function copyViewer() {
+    console.log('\n###', 'copy viewer files')
+    const viewerBuildPath = path.resolve(buildDir, '../build/viewer/')
+    const viewerDeployPath = path.resolve(localPath, 'viewer/')
+    fse.copySync(viewerBuildPath, viewerDeployPath, { overwrite: true })
+}
+
+if (!fs.existsSync(localPath)) {
+    console.log('\n###', 'create localPath')
+    fs.mkdirSync(localPath, { recursive: true })
+}
+
+process.chdir(localPath);
+
+if (!fs.existsSync(path.resolve(localPath, '.git/'))) {
+    console.log('\n###', 'clone repository')
+    git()
+        .outputHandler(log)
+        .clone(remoteUrl, localPath)
+        .fetch(['--all'])
+        .exec(copyViewer)
+        .add(['-A'])
+        .commit('updated viewer')
+        .push()
+} else {
+    console.log('\n###', 'update repository')
+    git()
+        .outputHandler(log)
+        .fetch(['--all'])
+        .reset(['--hard', 'origin/master'])
+        .exec(copyViewer)
+        .add(['-A'])
+        .commit('updated viewer')
+        .push()
+}

src/apps/basic-wrapper/controls.tsx

@@ -19,4 +19,12 @@ export class BasicWrapperControls extends PluginUIComponent {
             <TransformUpdaterControl nodeRef='ihm-visual' header={{ name: 'I/HM Visual' }} initiallyCollapsed={true} />
         </div>;
     }
+}
+
+export class CustomToastMessage extends PluginUIComponent {
+    render() {
+        return <>
+            Custom <i>Toast</i> content. No timeout.
+        </>;
+    }
 }

src/apps/basic-wrapper/helpers.ts

@@ -33,18 +33,18 @@ export namespace StateHelper {
     };
 
     export function selectChain(b: StateBuilder.To<PSO.Molecule.Structure>, auth_asym_id: string) {
-        const query = MS.struct.generator.atomGroups({
+        const expression = MS.struct.generator.atomGroups({
             'chain-test': MS.core.rel.eq([MS.struct.atomProperty.macromolecular.auth_asym_id(), auth_asym_id])
         })
-        return b.apply(StateTransforms.Model.StructureSelection, { query, label: `Chain ${auth_asym_id}` });
+        return b.apply(StateTransforms.Model.StructureSelectionFromExpression, { expression, label: `Chain ${auth_asym_id}` });
     }
 
-    export function select(b: StateBuilder.To<PSO.Molecule.Structure>, query: Expression) {
-        return b.apply(StateTransforms.Model.StructureSelection, { query });
+    export function select(b: StateBuilder.To<PSO.Molecule.Structure>, expression: Expression) {
+        return b.apply(StateTransforms.Model.StructureSelectionFromExpression, { expression });
     }
 
     export function selectSurroundingsOfFirstResidue(b: StateBuilder.To<PSO.Molecule.Structure>, comp_id: string, radius: number) {
-        const query = MS.struct.modifier.includeSurroundings({
+        const expression = MS.struct.modifier.includeSurroundings({
             0: MS.struct.filter.first([
                 MS.struct.generator.atomGroups({
                     'residue-test': MS.core.rel.eq([MS.struct.atomProperty.macromolecular.label_comp_id(), comp_id]),
@@ -53,7 +53,7 @@ export namespace StateHelper {
             ]),
             radius
         })
-        return b.apply(StateTransforms.Model.StructureSelection, { query, label: `Surr. ${comp_id} (${radius} ang)` });
+        return b.apply(StateTransforms.Model.StructureSelectionFromExpression, { expression, label: `Surr. ${comp_id} (${radius} ang)` });
     }
 
     export function identityTransform(b: StateBuilder.To<PSO.Molecule.Structure>, m: Mat4) {
@@ -83,9 +83,9 @@ export namespace StateHelper {
         return visualRoot;
     }
 
-    export function ballsAndSticks(ctx: PluginContext, visualRoot: StateBuilder.To<PSO.Molecule.Structure>, query: Expression, coloring?: BuiltInColorThemeName) {
+    export function ballsAndSticks(ctx: PluginContext, visualRoot: StateBuilder.To<PSO.Molecule.Structure>, expression: Expression, coloring?: BuiltInColorThemeName) {
         visualRoot
-            .apply(StateTransforms.Model.StructureSelection, { query })
+            .apply(StateTransforms.Model.StructureSelectionFromExpression, { expression })
             .apply(StateTransforms.Representation.StructureRepresentation3D,
                 StructureRepresentation3DHelpers.getDefaultParamsStatic(ctx, 'ball-and-stick', void 0, coloring), { tags: 'het-visual' });
         return visualRoot;

src/apps/basic-wrapper/index.html

@@ -105,10 +105,18 @@
 
             addControl('Apply Stripes', () => BasicMolStarWrapper.coloring.applyStripes());
 
+            addHeader('Interactivity');
+            addControl('Highlight seq_id=7', () => BasicMolStarWrapper.interactivity.highlightOn());
+            addControl('Clear Highlight', () => BasicMolStarWrapper.interactivity.clearHighlight());
+
             addHeader('Tests');
 
             addControl('Static Superposition', () => BasicMolStarWrapper.tests.staticSuperposition());
             addControl('Dynamic Superposition', () => BasicMolStarWrapper.tests.dynamicSuperposition());
+            addControl('Validation Tooltip', () => BasicMolStarWrapper.tests.toggleValidationTooltip());
+            
+            addControl('Show Toasts', () => BasicMolStarWrapper.tests.showToasts());
+            addControl('Hide Toasts', () => BasicMolStarWrapper.tests.hideToasts());
 
             ////////////////////////////////////////////////////////
 

src/apps/basic-wrapper/index.ts

@@ -11,12 +11,16 @@ import { PluginCommands } from '../../mol-plugin/command';
 import { StateTransforms } from '../../mol-plugin/state/transforms';
 import { StructureRepresentation3DHelpers } from '../../mol-plugin/state/transforms/representation';
 import { Color } from '../../mol-util/color';
-import { PluginStateObject as PSO } from '../../mol-plugin/state/objects';
+import { PluginStateObject as PSO, PluginStateObject } from '../../mol-plugin/state/objects';
 import { AnimateModelIndex } from '../../mol-plugin/state/animation/built-in';
 import { StateBuilder, StateTransform } from '../../mol-state';
 import { StripedResidues } from './coloring';
-// import { BasicWrapperControls } from './controls';
 import { StaticSuperpositionTestData, buildStaticSuperposition, dynamicSuperpositionTest } from './superposition';
+import { PDBeStructureQualityReport } from '../../mol-plugin/behavior/dynamic/custom-props';
+import { CustomToastMessage } from './controls';
+import { EmptyLoci } from '../../mol-model/loci';
+import { StructureSelection } from '../../mol-model/structure';
+import { Script } from '../../mol-script/script';
 require('mol-plugin/skin/light.scss')
 
 type SupportedFormats = 'cif' | 'pdb'
@@ -61,7 +65,7 @@ class BasicWrapper {
     }
 
     private visual(visualRoot: StateBuilder.To<PSO.Molecule.Structure>) {
-        visualRoot.apply(StateTransforms.Model.StructureComplexElement, { type: 'atomic-sequence' })
+        visualRoot.apply(StateTransforms.Model.StructureComplexElement, { type: 'atomic-sequence' }, { ref: 'seq' })
             .apply(StateTransforms.Representation.StructureRepresentation3D,
                 StructureRepresentation3DHelpers.getDefaultParamsStatic(this.plugin, 'cartoon'), { ref: 'seq-visual' });
         visualRoot.apply(StateTransforms.Model.StructureComplexElement, { type: 'atomic-het' })
@@ -142,6 +146,22 @@ class BasicWrapper {
         }
     }
 
+    interactivity = {
+        highlightOn: () => {
+            const seq_id = 7;
+            const data = (this.plugin.state.dataState.select('asm')[0].obj as PluginStateObject.Molecule.Structure).data;
+            const sel = Script.getStructureSelection(Q => Q.struct.generator.atomGroups({
+                'residue-test': Q.core.rel.eq([Q.struct.atomProperty.macromolecular.label_seq_id(), seq_id]),
+                'group-by': Q.struct.atomProperty.macromolecular.residueKey()
+            }), data);
+            const loci = StructureSelection.toLociWithSourceUnits(sel);
+            this.plugin.interactivity.lociHighlights.highlightOnly({ loci });
+        },
+        clearHighlight: () => {
+            this.plugin.interactivity.lociHighlights.highlightOnly({ loci: EmptyLoci });
+        }
+    }
+
     tests = {
         staticSuperposition: async () => {
             const state = this.plugin.state.dataState;
@@ -152,6 +172,28 @@ class BasicWrapper {
         dynamicSuperposition: async () => {
             await PluginCommands.State.RemoveObject.dispatch(this.plugin, { state: this.plugin.state.dataState, ref: StateTransform.RootRef });
             await dynamicSuperpositionTest(this.plugin, ['1tqn', '2hhb', '4hhb'], 'HEM');
+        },
+        toggleValidationTooltip: async () => {
+            const state = this.plugin.state.behaviorState;
+            const tree = state.build().to(PDBeStructureQualityReport.id).update(PDBeStructureQualityReport, p => ({ ...p, showTooltip: !p.showTooltip }));
+            await PluginCommands.State.Update.dispatch(this.plugin, { state, tree });
+        },
+        showToasts: () => {
+            PluginCommands.Toast.Show.dispatch(this.plugin, {
+                title: 'Toast 1',
+                message: 'This is an example text, timeout 3s',
+                key: 'toast-1',
+                timeoutMs: 3000
+            });
+            PluginCommands.Toast.Show.dispatch(this.plugin, {
+                title: 'Toast 2',
+                message: CustomToastMessage,
+                key: 'toast-2'
+            });
+        },
+        hideToasts: () => {
+            PluginCommands.Toast.Hide.dispatch(this.plugin, { key: 'toast-1' });
+            PluginCommands.Toast.Hide.dispatch(this.plugin, { key: 'toast-2' });
         }
     }
 }

src/apps/basic-wrapper/superposition.ts

@@ -86,7 +86,7 @@ export async function dynamicSuperpositionTest(ctx: PluginContext, src: string[]
 
     const query = compile<StructureSelection>(pivot);
     const xs = state.select(StateSelection.Generators.rootsOfType(PSO.Molecule.Structure));
-    const selections = xs.map(s => StructureSelection.toLoci(query(new QueryContext(s.obj!.data))));
+    const selections = xs.map(s => StructureSelection.toLociWithCurrentUnits(query(new QueryContext(s.obj!.data))));
 
     const transforms = superposeStructures(selections);
     const visuals = state.build();

src/apps/chem-comp-bond/create-table.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -15,12 +15,13 @@ const readFile = util.promisify(fs.readFile)
 const writeFile = util.promisify(fs.writeFile)
 
 import { Progress } from '../../mol-task'
-import { Database, Table, DatabaseCollection, Column } from '../../mol-data/db'
+import { Database, Table, DatabaseCollection } from '../../mol-data/db'
 import { CIF } from '../../mol-io/reader/cif'
 import { CifWriter } from '../../mol-io/writer/cif'
 import { CCD_Schema } from '../../mol-io/reader/cif/schema/ccd'
 import { SetUtils } from '../../mol-util/set'
 import { DefaultMap } from '../../mol-util/map'
+import { mmCIF_chemCompBond_schema } from '../../mol-io/reader/cif/schema/mmcif-extras';
 
 export async function ensureAvailable(path: string, url: string) {
     if (FORCE_DOWNLOAD || !fs.existsSync(path)) {
@@ -74,16 +75,6 @@ export function getEncodedCif(name: string, database: Database<Database.Schema>,
 type CCB = Table<CCD_Schema['chem_comp_bond']>
 type CCA = Table<CCD_Schema['chem_comp_atom']>
 
-const ChemCompBond_Schema = {
-    comp_id: CCD_Schema['chem_comp_bond'].comp_id,
-    atom_id_1: CCD_Schema['chem_comp_bond'].atom_id_1,
-    atom_id_2: CCD_Schema['chem_comp_bond'].atom_id_2,
-    value_order: CCD_Schema['chem_comp_bond'].value_order,
-    pdbx_aromatic_flag: CCD_Schema['chem_comp_bond'].pdbx_aromatic_flag,
-    pdbx_stereo_config: CCD_Schema['chem_comp_bond'].pdbx_stereo_config,
-    molstar_protonation_variant: Column.Schema.Str()
-}
-
 function ccbKey(compId: string, atomId1: string, atomId2: string) {
     return atomId1 < atomId2 ? `${compId}:${atomId1}-${atomId2}` : `${compId}:${atomId2}-${atomId1}`
 }
@@ -202,14 +193,14 @@ async function createBonds() {
         }
     }
 
-    const bondTable = Table.ofArrays(ChemCompBond_Schema, {
+    const bondTable = Table.ofArrays(mmCIF_chemCompBond_schema, {
         comp_id, atom_id_1, atom_id_2, value_order,
         pdbx_aromatic_flag, pdbx_stereo_config, molstar_protonation_variant
     })
 
     const bondDatabase =  Database.ofTables(
         TABLE_NAME,
-        { chem_comp_bond: ChemCompBond_Schema },
+        { chem_comp_bond: mmCIF_chemCompBond_schema },
         { chem_comp_bond: bondTable }
     )
 
@@ -220,12 +211,15 @@ async function run(out: string, binary = false) {
     const bonds = await createBonds()
 
     const cif = getEncodedCif(TABLE_NAME, bonds, binary)
+    if (!fs.existsSync(path.dirname(out))) {
+        fs.mkdirSync(path.dirname(out));
+    }
     writeFile(out, cif)
 }
 
 const TABLE_NAME = 'CHEM_COMP_BONDS'
 
-const DATA_DIR = path.join(__dirname, '..', '..', '..', 'data')
+const DATA_DIR = path.join(__dirname, '..', '..', '..', 'build/data')
 const CCD_PATH = path.join(DATA_DIR, 'components.cif')
 const PVCD_PATH = path.join(DATA_DIR, 'aa-variants-v1.cif')
 const CCD_URL = 'http://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif'

src/apps/demos/lighting/index.html

@@ -0,0 +1,87 @@
+<!DOCTYPE html>
+<html lang="en">
+    <head>
+        <meta charset="utf-8" />
+        <meta name="viewport" content="width=device-width, user-scalable=no, minimum-scale=1.0, maximum-scale=1.0">
+        <title>Mol* Lighting Demo</title>
+        <style>
+            * {
+                margin: 0;
+                padding: 0;
+                box-sizing: border-box;
+            }
+            #app {
+                position: absolute;
+                left: 160px;
+                top: 100px;
+                width: 600px;
+                height: 600px;
+                border: 1px solid #ccc;
+            }
+
+            #controls {
+                position: absolute;
+                width: 150px;
+                top: 100px;
+                left: 780px;
+            }
+
+            #controls > button {
+                display: block;
+                width: 100%;
+                text-align: left;
+                margin: 5px 0px;
+            }
+
+            #controls > input, #controls > select {
+                width: 100%;
+                display: block;
+            }
+        </style>
+        <link rel="stylesheet" type="text/css" href="app.css" />
+        <script type="text/javascript" src="./index.js"></script>
+    </head>
+    <body>
+        <div id='controls'></div>
+        <div id="app"></div>
+        <script>      
+            LightingDemo.init('app')
+            LightingDemo.load({ url: 'https://files.rcsb.org/download/1M07.cif', assemblyId: '1' })
+            
+            addHeader('Example PDB IDs');
+            addControl('1M07', () => LightingDemo.load({ url: 'https://files.rcsb.org/download/1M07.cif', assemblyId: '1' }));
+            addControl('6HY0', () => LightingDemo.load({ url: 'https://files.rcsb.org/download/6HY0.cif', assemblyId: '1' }));
+            addControl('6QVK', () => LightingDemo.load({ url: 'https://files.rcsb.org/download/6QVK.cif', assemblyId: '1' }));
+            addControl('1RB8', () => LightingDemo.load({ url: 'https://files.rcsb.org/download/1RB8.cif', assemblyId: '1' }));
+
+            addSeparator()
+
+            addHeader('Lighting Presets');
+            addControl('Illustrative', () => LightingDemo.setPreset('illustrative'));
+            addControl('Standard', () => LightingDemo.setPreset('standard'));
+            addControl('Ambient Occlusion', () => LightingDemo.setPreset('occlusion'));
+
+            ////////////////////////////////////////////////////////
+
+            function $(id) { return document.getElementById(id); }
+
+            function addControl(label, action) {
+                var btn = document.createElement('button');
+                btn.onclick = action;
+                btn.innerText = label;
+                $('controls').appendChild(btn);
+            }
+
+            function addSeparator() {
+                var hr = document.createElement('br');
+                $('controls').appendChild(hr);
+            }
+
+            function addHeader(header) {
+                var h = document.createElement('h3');
+                h.innerText = header;
+                $('controls').appendChild(h);
+            }
+        </script>
+    </body>
+</html>

src/apps/demos/lighting/index.ts

@@ -0,0 +1,166 @@
+/**
+ * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { createPlugin, DefaultPluginSpec } from '../../../mol-plugin';
+import './index.html'
+import { PluginContext } from '../../../mol-plugin/context';
+import { PluginCommands } from '../../../mol-plugin/command';
+import { StateTransforms } from '../../../mol-plugin/state/transforms';
+import { StructureRepresentation3DHelpers } from '../../../mol-plugin/state/transforms/representation';
+import { PluginStateObject as PSO } from '../../../mol-plugin/state/objects';
+import { StateBuilder } from '../../../mol-state';
+import { Canvas3DProps } from '../../../mol-canvas3d/canvas3d';
+require('mol-plugin/skin/light.scss')
+
+type SupportedFormats = 'cif' | 'pdb'
+type LoadParams = { url: string, format?: SupportedFormats, assemblyId?: string }
+
+const Canvas3DPresets = {
+    illustrative: {
+        multiSample: {
+            mode: 'temporal' as Canvas3DProps['multiSample']['mode']
+        },
+        postprocessing: {
+            occlusionEnable: true,
+            occlusionBias: 0.8,
+            occlusionKernelSize: 6,
+            outlineEnable: true,
+        },
+        renderer: {
+            ambientIntensity: 1,
+            lightIntensity: 0,
+        }
+    },
+    occlusion: {
+        multiSample: {
+            mode: 'temporal' as Canvas3DProps['multiSample']['mode']
+        },
+        postprocessing: {
+            occlusionEnable: true,
+            occlusionBias: 0.8,
+            occlusionKernelSize: 6,
+            outlineEnable: false,
+        },
+        renderer: {
+            ambientIntensity: 0.4,
+            lightIntensity: 0.6,
+        }
+    },
+    standard: {
+        multiSample: {
+            mode: 'off' as Canvas3DProps['multiSample']['mode']
+        },
+        postprocessing: {
+            occlusionEnable: false,
+            outlineEnable: false,
+        },
+        renderer: {
+            ambientIntensity: 0.4,
+            lightIntensity: 0.6,
+        }
+    }
+}
+
+type Canvas3DPreset = keyof typeof Canvas3DPresets
+
+function getPreset(preset: Canvas3DPreset) {
+    switch (preset) {
+        case 'illustrative': return Canvas3DPresets['illustrative']
+        case 'standard': return Canvas3DPresets['standard']
+        case 'occlusion': return Canvas3DPresets['occlusion']
+    }
+}
+
+class LightingDemo {
+    plugin: PluginContext;
+
+    init(target: string | HTMLElement) {
+        this.plugin = createPlugin(typeof target === 'string' ? document.getElementById(target)! : target, {
+            ...DefaultPluginSpec,
+            layout: {
+                initial: {
+                    isExpanded: false,
+                    showControls: false
+                },
+                controls: { left: 'none', right: 'none', top: 'none', bottom: 'none' }
+            }
+        });
+
+        this.setPreset('illustrative');
+    }
+
+    setPreset(preset: Canvas3DPreset) {
+        const props = getPreset(preset)
+        PluginCommands.Canvas3D.SetSettings.dispatch(this.plugin, { settings: {
+            ...props,
+            multiSample: {
+                ...this.plugin.canvas3d.props.multiSample,
+                ...props.multiSample
+            },
+            renderer: {
+                ...this.plugin.canvas3d.props.renderer,
+                ...props.renderer
+            },
+            postprocessing: {
+                ...this.plugin.canvas3d.props.postprocessing,
+                ...props.postprocessing
+            },
+        }});
+    }
+
+    private download(b: StateBuilder.To<PSO.Root>, url: string) {
+        return b.apply(StateTransforms.Data.Download, { url, isBinary: false })
+    }
+
+    private parse(b: StateBuilder.To<PSO.Data.Binary | PSO.Data.String>, format: SupportedFormats, assemblyId: string) {
+        const parsed = format === 'cif'
+            ? b.apply(StateTransforms.Data.ParseCif).apply(StateTransforms.Model.TrajectoryFromMmCif)
+            : b.apply(StateTransforms.Model.TrajectoryFromPDB);
+
+        return parsed
+            .apply(StateTransforms.Model.ModelFromTrajectory, { modelIndex: 0 })
+            .apply(StateTransforms.Model.StructureAssemblyFromModel, { id: assemblyId || 'deposited' }, { ref: 'asm' });
+    }
+
+    private visual(visualRoot: StateBuilder.To<PSO.Molecule.Structure>) {
+        visualRoot.apply(StateTransforms.Model.StructureComplexElement, { type: 'atomic-sequence' })
+            .apply(StateTransforms.Representation.StructureRepresentation3D,
+                StructureRepresentation3DHelpers.getDefaultParamsStatic(this.plugin, 'spacefill', {}, 'illustrative'), { ref: 'seq-visual' });
+        visualRoot.apply(StateTransforms.Model.StructureComplexElement, { type: 'atomic-het' })
+            .apply(StateTransforms.Representation.StructureRepresentation3D,
+                StructureRepresentation3DHelpers.getDefaultParamsStatic(this.plugin, 'ball-and-stick'), { ref: 'het-visual' });
+        return visualRoot;
+    }
+
+    private loadedParams: LoadParams = { url: '', format: 'cif', assemblyId: '' };
+    async load({ url, format = 'cif', assemblyId = '' }: LoadParams) {
+        let loadType: 'full' | 'update' = 'full';
+
+        const state = this.plugin.state.dataState;
+
+        if (this.loadedParams.url !== url || this.loadedParams.format !== format) {
+            loadType = 'full';
+        } else if (this.loadedParams.url === url) {
+            if (state.select('asm').length > 0) loadType = 'update';
+        }
+
+        let tree: StateBuilder.Root;
+        if (loadType === 'full') {
+            await PluginCommands.State.RemoveObject.dispatch(this.plugin, { state, ref: state.tree.root.ref });
+            tree = state.build();
+            this.visual(this.parse(this.download(tree.toRoot(), url), format, assemblyId));
+        } else {
+            tree = state.build();
+            tree.to('asm').update(StateTransforms.Model.StructureAssemblyFromModel, p => ({ ...p, id: assemblyId || 'deposited' }));
+        }
+
+        await PluginCommands.State.Update.dispatch(this.plugin, { state: this.plugin.state.dataState, tree });
+        this.loadedParams = { url, format, assemblyId };
+        PluginCommands.Camera.Reset.dispatch(this.plugin, { });
+    }
+}
+
+(window as any).LightingDemo = new LightingDemo();

src/apps/model-server-query/index.tsx

@@ -112,7 +112,7 @@ const state: State = {
 
 function formatParams(def: QueryDefinition) {
     const prms = Object.create(null);
-    for (const p of def.params) {
+    for (const p of def.jsonParams) {
         prms[p.name] = p.exampleValues ? p.exampleValues[0] : void 0;
     }
     return JSON.stringify(prms, void 0, 2);

src/apps/state-docs/pd-to-md.ts

@@ -19,7 +19,7 @@ function paramInfo(param: PD.Any, offset: number): string {
         case 'conditioned': return getParams(param.conditionParams, offset);
         case 'multi-select': return `Array of ${oToS(param.options)}`;
         case 'color': return 'Color as 0xrrggbb';
-        case 'color-scale': return `One of ${oToS(param.options)}`;
+        case 'color-list': return `One of ${oToS(param.options)}`;
         case 'vec3': return `3D vector [x, y, z]`;
         case 'file': return `JavaScript File Handle`;
         case 'select': return `One of ${oToS(param.options)}`;
@@ -30,7 +30,7 @@ function paramInfo(param: PD.Any, offset: number): string {
         case 'line-graph': return `A list of 2d vectors [xi, yi][]`;
         case 'object-list': return `Array of\n${paramInfo(PD.Group(param.element), offset + 2)}`;
         // TODO: support more languages
-        case 'script-expression': return `An expression in the specified language { language: 'mol-script', expressiong: string }`;
+        case 'script': return `An expression in the specified language { language: 'mol-script', expressiong: string }`;
         default:
             const _: never = param;
             console.warn(`${_} has no associated UI component`);

src/apps/structure-info/model.ts

@@ -15,6 +15,7 @@ import { OrderedSet } from '../../mol-data/int';
 import { openCif, downloadCif } from './helpers';
 import { Vec3 } from '../../mol-math/linear-algebra';
 import { trajectoryFromMmCIF } from '../../mol-model-formats/structure/mmcif';
+import { Sequence } from '../../mol-model/sequence';
 
 
 async function downloadFromPdb(pdb: string) {
@@ -110,9 +111,10 @@ export function printSequence(model: Model) {
     console.log('\nSequence\n=============');
     const { byEntityKey } = model.sequence;
     for (const key of Object.keys(byEntityKey)) {
-        const seq = byEntityKey[+key];
-        console.log(`${seq.entityId} (${seq.sequence.kind} ${seq.num.value(0)} (offset ${seq.sequence.offset}), ${seq.num.value(seq.num.rowCount - 1)}) (${seq.compId.value(0)}, ${seq.compId.value(seq.compId.rowCount - 1)})`);
-        console.log(`${seq.sequence.sequence}`);
+        const { sequence, entityId } = byEntityKey[+key];
+        const { seqId, compId } = sequence
+        console.log(`${entityId} (${sequence.kind} ${seqId.value(0)} (offset ${sequence.offset}), ${seqId.value(seqId.rowCount - 1)}) (${compId.value(0)}, ${compId.value(compId.rowCount - 1)})`);
+        console.log(`${Sequence.getSequenceString(sequence)}`);
     }
     console.log();
 }
@@ -146,7 +148,7 @@ export function printRings(structure: Structure) {
 
 export function printUnits(structure: Structure) {
     console.log('\nUnits\n=============');
-    const l = StructureElement.create();
+    const l = StructureElement.Location.create();
 
     for (const unit of structure.units) {
         l.unit = unit;
@@ -159,14 +161,14 @@ export function printUnits(structure: Structure) {
             console.log(`Coarse unit ${unit.id} ${unit.conformation.operator.name} (${Unit.isSpheres(l.unit) ? 'spheres' : 'gaussians'}): ${size} elements.`);
 
             const props = StructureProperties.coarse;
-            const seq = l.unit.model.sequence;
+            const modelSeq = l.unit.model.sequence;
 
             for (let j = 0, _j = Math.min(size, 3); j < _j; j++) {
                 l.element = OrderedSet.getAt(elements, j);
 
                 const residues: string[] = [];
                 const start = props.seq_id_begin(l), end = props.seq_id_end(l);
-                const compId = seq.byEntityKey[props.entityKey(l)].compId.value;
+                const compId = modelSeq.byEntityKey[props.entityKey(l)].sequence.compId.value;
                 for (let e = start; e <= end; e++) residues.push(compId(e));
                 console.log(`${props.asym_id(l)}:${start}-${end} (${residues.join('-')}) ${props.asym_id(l)} [${props.x(l).toFixed(2)}, ${props.y(l).toFixed(2)}, ${props.z(l).toFixed(2)}]`);
             }

src/apps/viewer/extensions/cellpack/curve.ts

@@ -0,0 +1,228 @@
+/**
+ * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Ludovic Autin <autin@scripps.edu>
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { Vec3, Quat, Mat4 } from '../../../../mol-math/linear-algebra';
+import { NumberArray } from '../../../../mol-util/type-helpers';
+
+interface Frame {
+    t: Vec3,
+    r: Vec3,
+    s: Vec3,
+}
+
+const a0Tmp = Vec3()
+const a1Tmp = Vec3()
+const a2Tmp = Vec3()
+const a3Tmp = Vec3()
+function CubicInterpolate(out: Vec3, y0: Vec3, y1: Vec3, y2: Vec3, y3: Vec3, mu: number): Vec3 {
+    const mu2 = mu * mu;
+    Vec3.sub(a0Tmp, y3, y2)
+    Vec3.sub(a0Tmp, a0Tmp, y0)
+    Vec3.add(a0Tmp, a0Tmp, y1)
+
+    Vec3.sub(a1Tmp, y0, y1)
+    Vec3.sub(a1Tmp, a1Tmp, a0Tmp)
+
+    Vec3.sub(a2Tmp, y2, y0)
+
+    Vec3.copy(a3Tmp, y1)
+
+    out[0] = a0Tmp[0] * mu * mu2 + a1Tmp[0] * mu2 + a2Tmp[0] * mu + a3Tmp[0]
+    out[1] = a0Tmp[1] * mu * mu2 + a1Tmp[1] * mu2 + a2Tmp[1] * mu + a3Tmp[1]
+    out[2] = a0Tmp[2] * mu * mu2 + a1Tmp[2] * mu2 + a2Tmp[2] * mu + a3Tmp[2]
+
+    return out
+}
+
+const cp0 = Vec3()
+const cp1 = Vec3()
+const cp2 = Vec3()
+const cp3 = Vec3()
+const currentPosition = Vec3()
+function ResampleControlPoints(points: NumberArray, segmentLength: number) {
+    const nP = points.length / 3
+    // insert a point at the end and at the begining
+    // controlPoints.Insert(0, controlPoints[0] + (controlPoints[0] - controlPoints[1]) / 2.0f);
+    // controlPoints.Add(controlPoints[nP - 1] + (controlPoints[nP - 1] - controlPoints[nP - 2]) / 2.0f);
+
+    let resampledControlPoints: Vec3[] = []
+    // resampledControlPoints.Add(controlPoints[0]);
+    // resampledControlPoints.Add(controlPoints[1]);
+
+    let idx = 1
+    // const currentPosition = Vec3.create(points[idx * 3], points[idx * 3 + 1], points[idx * 3 + 2])
+    Vec3.fromArray(currentPosition, points, idx * 3)
+
+    let lerpValue = 0.0
+
+    // Normalize the distance between control points
+    while (true) {
+        if (idx + 2 >= nP) break
+        Vec3.fromArray(cp0, points, (idx - 1) * 3)
+        Vec3.fromArray(cp1, points, idx * 3)
+        Vec3.fromArray(cp2, points, (idx + 1) * 3)
+        Vec3.fromArray(cp3, points, (idx + 2) * 3)
+        // const cp0 = Vec3.create(points[(idx-1)*3], points[(idx-1)*3+1], points[(idx-1)*3+2]) // controlPoints[currentPointId - 1];
+        // const cp1 = Vec3.create(points[idx*3], points[idx*3+1], points[idx*3+2]) // controlPoints[currentPointId];
+        // const cp2 = Vec3.create(points[(idx+1)*3], points[(idx+1)*3+1], points[(idx+1)*3+2]) // controlPoints[currentPointId + 1];
+        // const cp3 = Vec3.create(points[(idx+2)*3], points[(idx+2)*3+1], points[(idx+2)*3+2]); // controlPoints[currentPointId + 2];
+        let found = false
+        for (; lerpValue <= 1; lerpValue += 0.01) {
+            // lerp?slerp
+            // let candidate:Vec3 = Vec3.lerp(Vec3.zero(), cp0, cp1, lerpValue);
+            // const candidate:Vec3 = Vec3.bezier(Vec3.zero(), cp0, cp1, cp2, cp3, lerpValue);
+            const candidate = CubicInterpolate(Vec3(), cp0, cp1, cp2, cp3, lerpValue)
+            const d = Vec3.distance(currentPosition, candidate);
+            if (d > segmentLength) {
+                resampledControlPoints.push(candidate)
+                Vec3.copy(currentPosition, candidate)
+                found = true
+                break
+            }
+        }
+        if (!found) {
+            lerpValue = 0
+            idx += 1
+        }
+    }
+    return resampledControlPoints
+}
+
+
+const prevV = Vec3()
+const tmpV1 = Vec3()
+const tmpV2 = Vec3()
+const tmpV3 = Vec3()
+
+// easier to align to theses normals
+function GetSmoothNormals(points: Vec3[]) {
+    const nP: number = points.length;
+    const smoothNormals: Vec3[] = []
+    if (points.length < 3) {
+        for (let i = 0; i < points.length; ++i)
+            smoothNormals.push(Vec3.normalize(Vec3(), points[i]))
+        return smoothNormals;
+    }
+    let p0 = points[0]
+    let p1 = points[1]
+    let p2 = points[2]
+    const p21 = Vec3.sub(tmpV1, p2, p1)
+    const p01 =  Vec3.sub(tmpV2, p0, p1)
+    const p0121 = Vec3.cross(tmpV3, p01, p21)
+    Vec3.normalize(prevV, p0121)
+    smoothNormals.push(Vec3.clone(prevV))
+    for (let i = 1; i < points.length - 1; ++i) {
+        p0 = points[i - 1]
+        p1 = points[i]
+        p2 = points[i + 1]
+        const t = Vec3.normalize(tmpV1, Vec3.sub(tmpV1, p2 , p0))
+        const b = Vec3.normalize(tmpV2, Vec3.cross(tmpV2, t, prevV))
+        const n = Vec3.normalize(Vec3(), Vec3.cross(tmpV3, t, b))
+        Vec3.negate(n, n)
+        Vec3.copy(prevV, n)
+        smoothNormals.push(n)
+    }
+    const last = Vec3()
+    Vec3.normalize(last, Vec3.cross(last,
+        Vec3.sub(tmpV1, points[nP - 3], points[nP-2]),
+        Vec3.sub(tmpV2, points[nP-2] , points[nP-1]))
+    )
+    smoothNormals.push(last)
+    return smoothNormals;
+}
+
+const frameTmpV1 = Vec3()
+const frameTmpV2 = Vec3()
+const frameTmpV3 = Vec3()
+
+function getFrame(reference: Vec3, tangent: Vec3) {
+    const t = Vec3.normalize(Vec3(), tangent);
+    // make reference vector orthogonal to tangent
+    const proj_r_to_t = Vec3.scale(
+        frameTmpV1, tangent, Vec3.dot(reference, tangent) / Vec3.dot(tangent, tangent)
+    )
+    const r = Vec3.normalize(Vec3(), Vec3.sub(frameTmpV2, reference, proj_r_to_t))
+    // make bitangent vector orthogonal to the others
+    const s = Vec3.normalize(Vec3(), Vec3.cross(frameTmpV3, t, r))
+    return { t, r, s }
+}
+
+const mfTmpV1 = Vec3()
+const mfTmpV2 = Vec3()
+const mfTmpV3 = Vec3()
+const mfTmpV4 = Vec3()
+const mfTmpV5 = Vec3()
+const mfTmpV6 = Vec3()
+const mfTmpV7 = Vec3()
+const mfTmpV8 = Vec3()
+const mfTmpV9 = Vec3()
+
+// easier to align to theses normals
+// https://github.com/bzamecnik/gpg/blob/master/rotation-minimizing-frame/rmf.py
+function GetMiniFrame(points: Vec3[], normals: Vec3[]) {
+    const frames: Frame[] = [];
+    const t0 = Vec3.normalize(mfTmpV1, Vec3.sub(mfTmpV1, points[1], points[0]))
+    frames.push(getFrame(normals[0], t0))
+
+    for (let i = 0; i< points.length-2; ++i) {
+        const t2 = Vec3.normalize(mfTmpV1, Vec3.sub(mfTmpV1, points[i+2], points[i+1]))
+        const v1 = Vec3.sub(mfTmpV2, points[i + 1], points[i]) // this is tangeant
+        const c1 = Vec3.dot(v1, v1)
+        // compute r_i^L = R_1 * r_i
+        const v1r = Vec3.scale(mfTmpV3, v1, (2.0 / c1) * Vec3.dot(v1, frames[i].r))
+        const ref_L_i = Vec3.sub(mfTmpV4, frames[i].r, v1r)
+        // compute t_i^L = R_1 * t_i
+        const v1t = Vec3.scale(mfTmpV5, v1, (2.0 / c1) * Vec3.dot(v1, frames[i].t))
+        const tan_L_i = Vec3.sub(mfTmpV6, frames[i].t, v1t)
+        // # compute reflection vector of R_2
+        const v2 =  Vec3.sub(mfTmpV7, t2 , tan_L_i)
+        const c2 = Vec3.dot(v2, v2)
+        // compute r_(i+1) = R_2 * r_i^L
+        const v2l = Vec3.scale(mfTmpV8, v1, (2.0/c2) * Vec3.dot(v2, ref_L_i))
+        const ref_next = Vec3.sub(mfTmpV9, ref_L_i, v2l) // ref_L_i - (2 / c2) * v2.dot(ref_L_i) * v2
+        frames.push(getFrame(ref_next, t2)) // frames.append(Frame(ref_next, tangents[i+1]))
+    }
+    return frames;
+}
+
+const rpTmpVec1 = Vec3()
+
+export function getMatFromResamplePoints(points: NumberArray) {
+    const segmentLength = 3.4
+    const new_points = ResampleControlPoints(points, 3.4)
+    const npoints = new_points.length
+    const new_normal = GetSmoothNormals(new_points)
+    const frames = GetMiniFrame(new_points, new_normal)
+    const limit = npoints
+    const transforms: Mat4[] = []
+    const pti = Vec3.copy(rpTmpVec1, new_points[0]);
+    // console.log(new_points.length)
+    // console.log(points.length/3)
+    // console.log(limit)
+    // console.log(segmentLength)
+    for (let i = 0; i<npoints-2; ++i) {
+        const pti1: Vec3 = new_points[i+1] // Vec3.create(points[(i+1)*3],points[(i+1)*3+1],points[(i+1)*3+2]);
+        const d = Vec3.distance(pti, pti1)
+        if (d >= segmentLength) {
+            // use twist or random?
+            const quat = Quat.rotationTo(Quat.zero(), Vec3.create(0, 0, 1), frames[i].t) // Quat.rotationTo(Quat.zero(), Vec3.create(0,0,1),new_normal[i]);//Quat.rotationTo(Quat.zero(), Vec3.create(0,0,1),direction);new_normal
+            const rq = Quat.setAxisAngle(Quat.zero(), frames[i].t, Math.random()*3.60 ) // Quat.setAxisAngle(Quat.zero(),direction, Math.random()*3.60 );//Quat.identity();//
+            const m = Mat4.fromQuat(Mat4.zero(), Quat.multiply(Quat.zero(), rq, quat)) // Mat4.fromQuat(Mat4.zero(),Quat.multiply(Quat.zero(),quat1,quat2));//Mat4.fromQuat(Mat4.zero(),quat);//Mat4.identity();//Mat4.fromQuat(Mat4.zero(),Quat.multiply(Quat.zero(),rq,quat));
+            // let pos:Vec3 = Vec3.add(Vec3.zero(),pti1,pti)
+            // pos = Vec3.scale(pos,pos,1.0/2.0);
+            // Vec3.makeRotation(Mat4.zero(),Vec3.create(0,0,1),frames[i].t);//
+            Mat4.setTranslation(m, pti1)
+            // let m2:Mat4 = GetTubePropertiesMatrix(pti,pti1);
+            // let q:Quat = Quat.rotationTo(Quat.zero(), Vec3.create(0,1,0),Vec3.create(0,0,1))
+            // m2=Mat4.mul(Mat4.identity(),Mat4.fromQuat(Mat4.zero(),q),m2);
+            transforms.push(m)
+            Vec3.copy(pti, pti1)
+        }
+        if (transforms.length >= limit) break
+    }
+    return transforms
+}

src/apps/viewer/extensions/cellpack/data.ts

@@ -0,0 +1,62 @@
+/**
+ * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { Vec3, Quat } from '../../../../mol-math/linear-algebra';
+
+export interface CellPack {
+    cell: Cell
+    packings: CellPacking[]
+}
+
+export interface CellPacking {
+    name: string,
+    location: 'surface' | 'interior' | 'cytoplasme',
+    ingredients: Packing['ingredients']
+}
+
+//
+
+export interface Cell {
+    recipe: Recipe
+    cytoplasme?: Packing
+    compartments?: { [key: string]: Compartment }
+}
+
+export interface Recipe {
+    setupfile: string
+    /** First entry is name, secound is path: [name: string, path: string][] */
+    paths: [string, string][]
+    version: string
+    name: string
+}
+
+export interface Compartment {
+    surface?: Packing
+    interior?: Packing
+}
+
+export interface Packing {
+    ingredients: { [key: string]: Ingredient }
+}
+
+export interface Ingredient {
+    source: IngredientSource
+    results: [Vec3, Quat][]
+    name: string
+    positions?: [Vec3[]] // why wrapped in an extra array?
+    radii?: [number[]] // why wrapped in an extra array?
+
+    /** Number of `curveX` properties in the object where `X` is a 0-indexed number */
+    nbCurve?: number
+    /** Curve properties are Vec3[] but that is not expressable in TypeScript */
+    [curveX: string]: unknown
+}
+
+export interface IngredientSource {
+    pdb: string
+    transform: { center: boolean, translate?: Vec3 }
+    biomt?: boolean
+}

src/apps/viewer/extensions/cellpack/model.ts

@@ -0,0 +1,474 @@
+/**
+ * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { StateAction } from '../../../../mol-state';
+import { PluginContext } from '../../../../mol-plugin/context';
+import { PluginStateObject as PSO } from '../../../../mol-plugin/state/objects';
+import { ParamDefinition as PD } from '../../../../mol-util/param-definition';
+import { Ingredient, CellPacking, Cell } from './data';
+import { getFromPdb, getFromCellPackDB } from './util';
+import { Model, Structure, StructureSymmetry, StructureSelection, QueryContext, Unit } from '../../../../mol-model/structure';
+import { trajectoryFromMmCIF } from '../../../../mol-model-formats/structure/mmcif';
+import { trajectoryFromPDB } from '../../../../mol-model-formats/structure/pdb';
+import { Mat4, Vec3, Quat } from '../../../../mol-math/linear-algebra';
+import { SymmetryOperator } from '../../../../mol-math/geometry';
+import { Task } from '../../../../mol-task';
+import { StructureRepresentation3DHelpers } from '../../../../mol-plugin/state/transforms/representation';
+import { StateTransforms } from '../../../../mol-plugin/state/transforms';
+import { distinctColors } from '../../../../mol-util/color/distinct';
+import { ModelIndexColorThemeProvider } from '../../../../mol-theme/color/model-index';
+import { Hcl } from '../../../../mol-util/color/spaces/hcl';
+import { ParseCellPack, StructureFromCellpack, DefaultCellPackBaseUrl } from './state';
+import { MolScriptBuilder as MS } from '../../../../mol-script/language/builder';
+import { getMatFromResamplePoints } from './curve';
+import { compile } from '../../../../mol-script/runtime/query/compiler';
+import { UniformColorThemeProvider } from '../../../../mol-theme/color/uniform';
+import { ThemeRegistryContext } from '../../../../mol-theme/theme';
+import { ColorTheme } from '../../../../mol-theme/color';
+import { _parse_mmCif } from '../../../../mol-model-formats/structure/mmcif/parser';
+import { ModelFormat } from '../../../../mol-model-formats/structure/format';
+import { CifCategory, CifField } from '../../../../mol-io/reader/cif';
+import { mmCIF_Schema } from '../../../../mol-io/reader/cif/schema/mmcif';
+import { Column } from '../../../../mol-data/db';
+
+function getCellPackModelUrl(fileName: string, baseUrl: string) {
+    return `${baseUrl}/results/${fileName}`
+}
+
+async function getModel(id: string, baseUrl: string) {
+    let model: Model;
+    if (id.match(/^[1-9][a-zA-Z0-9]{3,3}$/i)) {
+        // return
+        const cif = await getFromPdb(id)
+        model = (await trajectoryFromMmCIF(cif).run())[0]
+    } else {
+        const pdb = await getFromCellPackDB(id, baseUrl)
+        model = (await trajectoryFromPDB(pdb).run())[0]
+    }
+    return model
+}
+
+async function getStructure(model: Model, props: { assembly?: string } = {}) {
+    let structure = Structure.ofModel(model)
+    const { assembly } = props
+
+    if (assembly) {
+        structure = await StructureSymmetry.buildAssembly(structure, assembly).run()
+    }
+
+    const query = MS.struct.modifier.union([
+        MS.struct.generator.atomGroups({
+            'entity-test': MS.core.rel.eq([MS.ammp('entityType'), 'polymer'])
+        })
+    ])
+    const compiled = compile<StructureSelection>(query)
+    const result = compiled(new QueryContext(structure))
+    structure = StructureSelection.unionStructure(result)
+
+    return structure
+}
+
+function getTransform(trans: Vec3, rot: Quat) {
+    const q: Quat = Quat.create(-rot[3], rot[0], rot[1], rot[2])
+    const m: Mat4 = Mat4.fromQuat(Mat4.zero(), q)
+    Mat4.transpose(m, m)
+    Mat4.scale(m, m, Vec3.create(-1.0, 1.0, -1.0))
+    Mat4.setTranslation(m, trans)
+    return m
+}
+
+function getResultTransforms(results: Ingredient['results']) {
+    return results.map((r: Ingredient['results'][0]) => getTransform(r[0], r[1]))
+}
+
+function getCurveTransforms(ingredient: Ingredient) {
+    const n = ingredient.nbCurve || 0
+    const instances: Mat4[] = []
+
+    for (let i = 0; i < n; ++i) {
+        const cname = `curve${i}`
+        if (!(cname in ingredient)) {
+            // console.warn(`Expected '${cname}' in ingredient`)
+            continue
+        }
+        const _points = ingredient[cname] as Vec3[]
+        if (_points.length <= 2) {
+            // TODO handle curve with 2 or less points
+            continue
+        }
+        const points = new Float32Array(_points.length * 3)
+        for (let i = 0, il = _points.length; i < il; ++i) Vec3.toArray(_points[i], points, i * 3)
+        const newInstances = getMatFromResamplePoints(points)
+        instances.push(...newInstances)
+    }
+
+    return instances
+}
+
+function getAssembly(transforms: Mat4[], structure: Structure) {
+    const builder = Structure.Builder()
+    const { units } = structure;
+
+    for (let i = 0, il = transforms.length; i < il; ++i) {
+        const id = `${i + 1}`
+        const op = SymmetryOperator.create(id, transforms[i], { id, operList: [ id ] })
+        for (const unit of units) {
+            builder.addWithOperator(unit, op)
+        }
+    }
+
+    return builder.getStructure();
+}
+
+function getCifCurve(name: string, transforms: Mat4[], model: Model) {
+    const d = model.sourceData.data.atom_site
+    const n = d._rowCount
+    const rowCount = n * transforms.length
+
+    const { offsets, count } = model.atomicHierarchy.chainAtomSegments
+
+    const x = d.Cartn_x.toArray()
+    const y = d.Cartn_y.toArray()
+    const z = d.Cartn_z.toArray()
+
+    const Cartn_x = new Float32Array(rowCount)
+    const Cartn_y = new Float32Array(rowCount)
+    const Cartn_z = new Float32Array(rowCount)
+    const map = new Uint32Array(rowCount)
+    const seq = new Int32Array(rowCount)
+    let offset = 0
+    for (let c = 0; c < count; ++c) {
+        const cStart = offsets[c]
+        const cEnd = offsets[c + 1]
+        const cLength = cEnd - cStart
+        for (let t = 0, tl = transforms.length; t < tl; ++t) {
+            const m = transforms[t]
+            for (let j = cStart; j < cEnd; ++j) {
+                const i = offset + j - cStart
+                const xj = x[j], yj = y[j], zj = z[j]
+                Cartn_x[i] = m[0] * xj + m[4] * yj + m[8] * zj + m[12]
+                Cartn_y[i] = m[1] * xj + m[5] * yj + m[9] * zj + m[13]
+                Cartn_z[i] = m[2] * xj + m[6] * yj + m[10] * zj + m[14]
+                map[i] = j
+                seq[i] = t + 1
+            }
+            offset += cLength
+        }
+    }
+
+    function multColumn<T>(column: Column<T>) {
+        const array = column.toArray()
+        return Column.ofLambda({
+            value: row => array[map[row]],
+            areValuesEqual: (rowA, rowB) => map[rowA] === map[rowB] || array[map[rowA]] === array[map[rowB]],
+            rowCount, schema: column.schema
+        })
+    }
+
+    const _atom_site: CifCategory.SomeFields<mmCIF_Schema['atom_site']> = {
+        auth_asym_id: CifField.ofColumn(multColumn(d.auth_asym_id)),
+        auth_atom_id: CifField.ofColumn(multColumn(d.auth_atom_id)),
+        auth_comp_id: CifField.ofColumn(multColumn(d.auth_comp_id)),
+        auth_seq_id: CifField.ofNumbers(seq),
+
+        B_iso_or_equiv: CifField.ofColumn(Column.ofConst(0, rowCount, Column.Schema.float)),
+        Cartn_x: CifField.ofNumbers(Cartn_x),
+        Cartn_y: CifField.ofNumbers(Cartn_y),
+        Cartn_z: CifField.ofNumbers(Cartn_z),
+        group_PDB: CifField.ofColumn(Column.ofConst('ATOM', rowCount, Column.Schema.str)),
+        id: CifField.ofColumn(Column.ofLambda({
+            value: row => row,
+            areValuesEqual: (rowA, rowB) => rowA === rowB,
+            rowCount, schema: d.id.schema,
+        })),
+
+        label_alt_id: CifField.ofColumn(multColumn(d.label_alt_id)),
+
+        label_asym_id: CifField.ofColumn(multColumn(d.label_asym_id)),
+        label_atom_id: CifField.ofColumn(multColumn(d.label_atom_id)),
+        label_comp_id: CifField.ofColumn(multColumn(d.label_comp_id)),
+        label_seq_id: CifField.ofNumbers(seq),
+        label_entity_id: CifField.ofColumn(Column.ofConst('1', rowCount, Column.Schema.str)),
+
+        occupancy: CifField.ofColumn(Column.ofConst(1, rowCount, Column.Schema.float)),
+        type_symbol: CifField.ofColumn(multColumn(d.type_symbol)),
+
+        pdbx_PDB_ins_code: CifField.ofColumn(Column.ofConst('', rowCount, Column.Schema.str)),
+        pdbx_PDB_model_num: CifField.ofColumn(Column.ofConst(1, rowCount, Column.Schema.int)),
+    }
+
+    const categories = {
+        entity: CifCategory.ofTable('entity', model.sourceData.data.entity),
+        chem_comp: CifCategory.ofTable('chem_comp', model.sourceData.data.chem_comp),
+        atom_site: CifCategory.ofFields('atom_site', _atom_site)
+    }
+
+    return {
+        header: name,
+        categoryNames: Object.keys(categories),
+        categories
+    };
+}
+
+async function getCurve(name: string, transforms: Mat4[], model: Model) {
+    const cif = getCifCurve(name, transforms, model)
+
+    const curveModelTask = Task.create('Curve Model', async ctx => {
+        const format = ModelFormat.mmCIF(cif)
+        const models = await _parse_mmCif(format, ctx)
+        return models[0]
+    })
+
+    const curveModel = await curveModelTask.run()
+    return getStructure(curveModel)
+}
+
+async function getIngredientStructure(ingredient: Ingredient, baseUrl: string) {
+    const { name, source, results, nbCurve } = ingredient
+
+    // TODO can these be added to the library?
+    if (name === 'HIV1_CAhex_0_1_0') return
+    if (name === 'HIV1_CAhexCyclophilA_0_1_0') return
+    if (name === 'iLDL') return
+    if (name === 'peptides') return
+    if (name === 'lypoglycane') return
+
+    if (source.pdb === 'None') return
+
+    const model = await getModel(source.pdb || name, baseUrl)
+    if (!model) return
+
+    if (nbCurve) {
+        return getCurve(name, getCurveTransforms(ingredient), model)
+    } else {
+        const structure = await getStructure(model, { assembly: source.biomt ? '1' : undefined })
+        return getAssembly(getResultTransforms(results), structure)
+    }
+}
+
+export function createStructureFromCellPack(packing: CellPacking, baseUrl: string) {
+    return Task.create('Create Packing Structure', async ctx => {
+        const { ingredients, name } = packing
+        const structures: Structure[] = []
+        for (const iName in ingredients) {
+            if (ctx.shouldUpdate) await ctx.update(iName)
+            const s = await getIngredientStructure(ingredients[iName], baseUrl)
+            if (s) structures.push(s)
+        }
+
+        if (ctx.shouldUpdate) await ctx.update(`${name} - units`)
+        const builder = Structure.Builder({ label: name })
+        let offsetInvariantId = 0
+        for (const s of structures) {
+            if (ctx.shouldUpdate) await ctx.update(`${s.label}`)
+            let maxInvariantId = 0
+            for (const u of s.units) {
+                const invariantId = u.invariantId + offsetInvariantId
+                if (u.invariantId > maxInvariantId) maxInvariantId = u.invariantId
+                builder.addUnit(u.kind, u.model, u.conformation.operator, u.elements, Unit.Trait.None, invariantId)
+            }
+            offsetInvariantId += maxInvariantId
+        }
+
+        if (ctx.shouldUpdate) await ctx.update(`${name} - structure`)
+        const s = builder.getStructure()
+        return s
+    })
+}
+
+export const LoadCellPackModel = StateAction.build({
+    display: { name: 'Load CellPack Model' },
+    params: {
+        id: PD.Select('influenza_model1.json', [
+            ['blood_hiv_immature_inside.json', 'blood_hiv_immature_inside'],
+            ['BloodHIV1.0_mixed_fixed_nc1.cpr', 'BloodHIV1.0_mixed_fixed_nc1'],
+            ['HIV-1_0.1.6-8_mixed_radii_pdb.cpr', 'HIV-1_0.1.6-8_mixed_radii_pdb'],
+            ['influenza_model1.json', 'influenza_model1'],
+            ['Mycoplasma1.5_mixed_pdb_fixed.cpr', 'Mycoplasma1.5_mixed_pdb_fixed'],
+            ['curveTest', 'Curve Test'],
+        ]),
+        baseUrl: PD.Text(DefaultCellPackBaseUrl),
+        preset: PD.Group({
+            traceOnly: PD.Boolean(false),
+            representation: PD.Select('spacefill', [
+                ['spacefill', 'Spacefill'],
+                ['gaussian-surface', 'Gaussian Surface'],
+                ['point', 'Point'],
+            ] as ['spacefill' | 'gaussian-surface' | 'point', string][])
+        }, { isExpanded: true })
+    },
+    from: PSO.Root
+})(({ state, params }, ctx: PluginContext) => Task.create('CellPack Loader', async taskCtx => {
+    const url = getCellPackModelUrl(params.id, params.baseUrl)
+
+    const root = state.build().toRoot();
+
+    let cellPackBuilder: any
+
+    if (params.id === 'curveTest') {
+        const url = `${params.baseUrl}/extras/rna_allpoints.json`
+        const data = await ctx.fetch({ url, type: 'string' }).runInContext(taskCtx);
+        const { points } = await (new Response(data)).json() as { points: number[] }
+        const curve0: Vec3[] = []
+        for (let j = 0, jl = Math.min(points.length, 3 * 100); j < jl; j += 3) {
+            curve0.push(Vec3.fromArray(Vec3(), points, j))
+        }
+        const cell: Cell = {
+            recipe: { setupfile: '', paths: [], version: '', name: 'Curve Test' },
+            compartments: {
+                'CurveCompartment': {
+                    interior: {
+                        ingredients: {
+                            'CurveIngredient': {
+                                source: { pdb: 'RNA_U_Base.pdb', transform: { center: false } },
+                                results: [],
+                                name: 'RNA',
+                                nbCurve: 1,
+                                curve0
+                            }
+                        }
+                    }
+                }
+            }
+        }
+
+        cellPackBuilder = root
+            .apply(StateTransforms.Data.ImportJson, { data: cell }, { state: { isGhost: true } })
+            .apply(ParseCellPack)
+    } else {
+        cellPackBuilder = root
+            .apply(StateTransforms.Data.Download, { url, isBinary: false, label: params.id }, { state: { isGhost: true } })
+            .apply(StateTransforms.Data.ParseJson, undefined, { state: { isGhost: true } })
+            .apply(ParseCellPack)
+
+
+    }
+
+    const cellPackObject = await state.updateTree(cellPackBuilder).runInContext(taskCtx)
+    const { packings } = cellPackObject.data
+    const tree = state.build().to(cellPackBuilder.ref);
+
+    const isHiv = (
+        params.id === 'BloodHIV1.0_mixed_fixed_nc1.cpr' ||
+        params.id === 'HIV-1_0.1.6-8_mixed_radii_pdb.cpr'
+    )
+
+    if (isHiv) {
+        for (let i = 0, il = packings.length; i < il; ++i) {
+            if (packings[i].name === 'HIV1_capsid_3j3q_PackInner_0_1_0') {
+                const url = `${params.baseUrl}/extras/rna_allpoints.json`
+                const data = await ctx.fetch({ url, type: 'string' }).runInContext(taskCtx);
+                const { points } = await (new Response(data)).json() as { points: number[] }
+
+                const curve0: Vec3[] = []
+                for (let j = 0, jl = points.length; j < jl; j += 3) {
+                    curve0.push(Vec3.fromArray(Vec3(), points, j))
+                }
+                packings[i].ingredients['RNA'] = {
+                    source: { pdb: 'RNA_U_Base.pdb', transform: { center: false } },
+                    results: [],
+                    name: 'RNA',
+                    nbCurve: 1,
+                    curve0
+                }
+            }
+        }
+    }
+
+    const colors = distinctColors(packings.length)
+
+    for (let i = 0, il = packings.length; i < il; ++i) {
+        const hcl = Hcl.fromColor(Hcl(), colors[i])
+        const hue = [Math.max(0, hcl[0] - 35), Math.min(360, hcl[0] + 35)] as [number, number]
+        const p = { packing: i, baseUrl: params.baseUrl }
+
+        let cellpackTree = tree.apply(StructureFromCellpack, p)
+        if (params.preset.traceOnly) {
+            const expression = MS.struct.generator.atomGroups({
+                'atom-test': MS.core.logic.or([
+                    MS.core.rel.eq([MS.ammp('label_atom_id'), 'CA']),
+                    MS.core.rel.eq([MS.ammp('label_atom_id'), 'P'])
+                ])
+            })
+            cellpackTree = cellpackTree.apply(StateTransforms.Model.StructureSelectionFromExpression, { expression }, { state: { isGhost: true } })
+        }
+        cellpackTree
+            .apply(StateTransforms.Representation.StructureRepresentation3D,
+                StructureRepresentation3DHelpers.createParams(ctx, Structure.Empty, {
+                    repr: getReprParams(ctx, params.preset),
+                    color: getColorParams(hue)
+                })
+            )
+    }
+
+    if (isHiv) {
+        const url = `${params.baseUrl}/membranes/hiv_lipids.bcif`
+        tree.apply(StateTransforms.Data.Download, { label: 'hiv_lipids', url, isBinary: true }, { state: { isGhost: true } })
+            .apply(StateTransforms.Data.ParseCif, undefined, { state: { isGhost: true } })
+            .apply(StateTransforms.Model.TrajectoryFromMmCif, undefined, { state: { isGhost: true } })
+            .apply(StateTransforms.Model.ModelFromTrajectory, undefined, { state: { isGhost: true } })
+            .apply(StateTransforms.Model.StructureFromModel, undefined, { state: { isGhost: true } })
+            .apply(StateTransforms.Misc.CreateGroup, { label: 'HIV1_envelope_Membrane' })
+            .apply(StateTransforms.Representation.StructureRepresentation3D,
+                StructureRepresentation3DHelpers.createParams(ctx, Structure.Empty, {
+                    repr: getReprParams(ctx, params.preset),
+                    color: UniformColorThemeProvider
+                })
+            )
+    }
+
+    console.time('cellpack')
+    await state.updateTree(tree).runInContext(taskCtx);
+    console.timeEnd('cellpack')
+}));
+
+function getReprParams(ctx: PluginContext, params: { representation: 'spacefill' | 'gaussian-surface' | 'point', traceOnly: boolean }) {
+    const { representation, traceOnly } = params
+    switch (representation) {
+        case 'spacefill':
+            return traceOnly
+                ? [
+                    ctx.structureRepresentation.registry.get('spacefill'),
+                    () => ({ sizeFactor: 2, ignoreHydrogens: true })
+                ] as [any, any]
+                : [
+                    ctx.structureRepresentation.registry.get('spacefill'),
+                    () => ({ ignoreHydrogens: true })
+                ] as [any, any]
+        case 'gaussian-surface':
+            return [
+                ctx.structureRepresentation.registry.get('gaussian-surface'),
+                () => ({
+                    quality: 'custom', resolution: 10, radiusOffset: 2,
+                    alpha: 1.0, flatShaded: false, doubleSided: false,
+                    ignoreHydrogens: true
+                })
+            ] as [any, any]
+        case 'point':
+            return [
+                ctx.structureRepresentation.registry.get('point'),
+                () => ({ ignoreHydrogens: true })
+            ] as [any, any]
+    }
+}
+
+function getColorParams(hue: [number, number]) {
+    return [
+        ModelIndexColorThemeProvider,
+        (c: ColorTheme.Provider<any>, ctx: ThemeRegistryContext) => {
+            return {
+                palette: {
+                    name: 'generate',
+                    params: {
+                        hue, chroma: [30, 80], luminance: [15, 85],
+                        clusteringStepCount: 50, minSampleCount: 800,
+                        maxCount: 75
+                    }
+                }
+            }
+        }
+    ] as [any, any]
+}

src/apps/viewer/extensions/cellpack/state.ts

@@ -0,0 +1,74 @@
+/**
+ * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { PluginStateObject as PSO, PluginStateTransform } from '../../../../mol-plugin/state/objects';
+import { ParamDefinition as PD } from '../../../../mol-util/param-definition';
+import { Task } from '../../../../mol-task';
+import { CellPack as _CellPack, Cell, CellPacking } from './data';
+import { createStructureFromCellPack } from './model';
+
+// export const DefaultCellPackBaseUrl = 'https://cdn.jsdelivr.net/gh/mesoscope/cellPACK_data@master/cellPACK_database_1.1.0/'
+export const DefaultCellPackBaseUrl = 'https://mgldev.scripps.edu/projects/autoPACK/web/cellpackproject/'
+
+export class CellPack extends PSO.Create<_CellPack>({ name: 'CellPack', typeClass: 'Object' }) { }
+
+export { ParseCellPack }
+type ParseCellPack = typeof ParseCellPack
+const ParseCellPack = PluginStateTransform.BuiltIn({
+    name: 'parse-cellpack',
+    display: { name: 'Parse CellPack', description: 'Parse CellPack from JSON data' },
+    from: PSO.Format.Json,
+    to: CellPack
+})({
+    apply({ a }) {
+        return Task.create('Parse CellPack', async ctx => {
+            const cell = a.data as Cell
+
+            const packings: CellPacking[] = []
+            const { compartments, cytoplasme } = cell
+            if (compartments) {
+                for (const name in compartments) {
+                    const { surface, interior } = compartments[name]
+                    if (surface) packings.push({ name, location: 'surface', ingredients: surface.ingredients })
+                    if (interior) packings.push({ name, location: 'interior', ingredients: interior.ingredients })
+                }
+            }
+            if (cytoplasme) packings.push({ name: 'Cytoplasme', location: 'cytoplasme', ingredients: cytoplasme.ingredients })
+
+            return new CellPack({ cell, packings });
+        });
+    }
+});
+
+export { StructureFromCellpack }
+type StructureFromCellpack = typeof ParseCellPack
+const StructureFromCellpack = PluginStateTransform.BuiltIn({
+    name: 'structure-from-cellpack',
+    display: { name: 'Structure from CellPack', description: 'Create Structure from CellPack Packing' },
+    from: CellPack,
+    to: PSO.Molecule.Structure,
+    params: a => {
+        if (!a) {
+            return {
+                packing: PD.Numeric(0, {}, { description: 'Packing Index' }),
+                baseUrl: PD.Text(DefaultCellPackBaseUrl)
+            };
+        }
+        const options = a.data.packings.map((d, i) => [i, d.name] as [number, string])
+        return {
+            packing: PD.Select(0, options),
+            baseUrl: PD.Text(DefaultCellPackBaseUrl)
+        }
+    }
+})({
+    apply({ a, params }) {
+        return Task.create('Structure from CellPack', async ctx => {
+            const packing = a.data.packings[params.packing]
+            const structure = await createStructureFromCellPack(packing, params.baseUrl).runInContext(ctx)
+            return new PSO.Molecule.Structure(structure, { label: packing.name })
+        });
+    }
+});

src/apps/viewer/extensions/cellpack/util.ts

@@ -0,0 +1,48 @@
+/**
+ * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { CIF } from '../../../../mol-io/reader/cif'
+import { parsePDB } from '../../../../mol-io/reader/pdb/parser';
+
+async function parseCif(data: string|Uint8Array) {
+    const comp = CIF.parse(data);
+    const parsed = await comp.run();
+    if (parsed.isError) throw parsed;
+    return parsed.result;
+}
+
+async function parsePDBfile(data: string, id: string) {
+    const comp = parsePDB(data, id);
+    const parsed = await comp.run();
+    if (parsed.isError) throw parsed;
+    return parsed.result;
+}
+
+async function downloadCif(url: string, isBinary: boolean) {
+    const data = await fetch(url);
+    return parseCif(isBinary ? new Uint8Array(await data.arrayBuffer()) : await data.text());
+}
+
+async function downloadPDB(url: string, id: string) {
+    const data = await fetch(url);
+    return parsePDBfile(await data.text(), id);
+}
+
+export async function getFromPdb(id: string) {
+    const parsed = await downloadCif(`https://files.rcsb.org/download/${id}.cif`, false);
+    return parsed.blocks[0];
+}
+
+function getCellPackDataUrl(id: string, baseUrl: string) {
+    const url = `${baseUrl}/other/${id}`
+    return url.endsWith('.pdb') ? url : `${url}.pdb`
+}
+
+export async function getFromCellPackDB(id: string, baseUrl: string) {
+    const name = id.endsWith('.pdb') ? id.substring(0, id.length - 4) : id
+    const parsed = await downloadPDB(getCellPackDataUrl(id, baseUrl), name);
+    return parsed;
+}

src/apps/viewer/extensions/jolecule.ts

@@ -16,7 +16,7 @@ import { PluginStateSnapshotManager } from '../../../mol-plugin/state/snapshots'
 import { MolScriptBuilder as MS } from '../../../mol-script/language/builder';
 import { Text } from '../../../mol-geo/geometry/text/text';
 import { UUID } from '../../../mol-util';
-import { ColorNames } from '../../../mol-util/color/tables';
+import { ColorNames } from '../../../mol-util/color/names';
 import { Camera } from '../../../mol-canvas3d/camera';
 import { StructureRepresentation3DHelpers } from '../../../mol-plugin/state/transforms/representation';
 
@@ -93,32 +93,32 @@ function buildSnapshot(plugin: PluginContext, template: { tree: StateTree, struc
 
     let i = 0;
     for (const l of params.e.labels) {
-        const query = createQuery([l.i_atom]);
+        const expression = createExpression([l.i_atom]);
         const group = b.to(template.structure)
             .group(StateTransforms.Misc.CreateGroup, { label: `Label ${++i}` });
 
         group
-            .apply(StateTransforms.Model.StructureSelection, { query, label: 'Atom' })
+            .apply(StateTransforms.Model.StructureSelectionFromExpression, { expression, label: 'Atom' })
             .apply(StateTransforms.Representation.StructureLabels3D, {
                 target: { name: 'static-text', params: { value: l.text || '' } },
                 options: labelOptions
             });
 
         group
-            .apply(StateTransforms.Model.StructureSelection, { query: MS.struct.modifier.wholeResidues([query]), label: 'Residue' })
+            .apply(StateTransforms.Model.StructureSelectionFromExpression, { expression: MS.struct.modifier.wholeResidues([ expression ]), label: 'Residue' })
             .apply(StateTransforms.Representation.StructureRepresentation3D,
                 StructureRepresentation3DHelpers.getDefaultParamsStatic(plugin, 'ball-and-stick', {  }));
     }
     if (params.e.selected && params.e.selected.length > 0) {
         b.to(template.structure)
-            .apply(StateTransforms.Model.StructureSelection, { query: createQuery(params.e.selected), label: `Selected` })
+            .apply(StateTransforms.Model.StructureSelectionFromExpression, { expression: createExpression(params.e.selected), label: `Selected` })
             .apply(StateTransforms.Representation.StructureRepresentation3D,
                 StructureRepresentation3DHelpers.getDefaultParamsStatic(plugin, 'ball-and-stick'));
     }
     // TODO
     // for (const l of params.e.distances) {
     //     b.to('structure')
-    //         .apply(StateTransforms.Model.StructureSelection, { query: createQuery([l.i_atom1, l.i_atom2]), label: `Distance ${++i}` })
+    //         .apply(StateTransforms.Model.StructureSelectionFromExpression, { query: createQuery([l.i_atom1, l.i_atom2]), label: `Distance ${++i}` })
     //         .apply(StateTransforms.Representation.StructureLabels3D, {
     //             target: { name: 'static-text', params: { value: l. || '' } },
     //             options: labelOptions
@@ -138,28 +138,24 @@ function buildSnapshot(plugin: PluginContext, template: { tree: StateTree, struc
 }
 
 function getCameraSnapshot(e: JoleculeSnapshot['camera']): Camera.Snapshot {
-    const direction = Vec3.sub(Vec3.zero(), e.pos, e.in);
+    const direction = Vec3.sub(Vec3(), e.pos, e.in);
     Vec3.normalize(direction, direction);
-    const up = Vec3.sub(Vec3.zero(), e.pos, e.up);
+    const up = Vec3.sub(Vec3(), e.pos, e.up);
     Vec3.normalize(up, up);
 
     const s: Camera.Snapshot = {
         mode: 'perspective',
-        position: Vec3.scaleAndAdd(Vec3.zero(), e.pos, direction, e.slab.zoom),
-        target: e.pos,
-        direction,
-        up,
-        near: e.slab.zoom + e.slab.z_front,
-        far: e.slab.zoom + e.slab.z_back,
-        fogNear: e.slab.zoom + e.slab.z_front,
-        fogFar: e.slab.zoom + e.slab.z_back,
         fov: Math.PI / 4,
-        zoom: 1
+        position: Vec3.scaleAndAdd(Vec3(), e.pos, direction, e.slab.zoom),
+        target: e.pos,
+        radius: (e.slab.z_back - e.slab.z_front) / 2,
+        fog: 50,
+        up,
     };
     return s;
 }
 
-function createQuery(atomIndices: number[]) {
+function createExpression(atomIndices: number[]) {
     if (atomIndices.length === 0) return MS.struct.generator.empty();
 
     return MS.struct.generator.atomGroups({

src/apps/viewer/index.html

@@ -3,6 +3,7 @@
     <head>
         <meta charset="utf-8" />
         <meta name="viewport" content="width=device-width, user-scalable=no, minimum-scale=1.0, maximum-scale=1.0">
+        <link rel="icon" href="./favicon.ico" type="image/x-icon">
         <title>Mol* Viewer</title>
         <style>
             * {

src/apps/viewer/index.ts

@@ -2,14 +2,18 @@
  * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 
 import { createPlugin, DefaultPluginSpec } from '../../mol-plugin';
 import './index.html'
+import './favicon.ico'
 import { PluginContext } from '../../mol-plugin/context';
 import { PluginCommands } from '../../mol-plugin/command';
 import { PluginSpec } from '../../mol-plugin/spec';
 import { CreateJoleculeState } from './extensions/jolecule';
+import { LoadCellPackModel } from './extensions/cellpack/model';
+import { StructureFromCellpack } from './extensions/cellpack/state';
 require('mol-plugin/skin/light.scss')
 
 function getParam(name: string, regex: string): string {
@@ -21,7 +25,12 @@ const hideControls = getParam('hide-controls', `[^&]+`) === '1';
 
 function init() {
     const spec: PluginSpec = {
-        actions: [...DefaultPluginSpec.actions, PluginSpec.Action(CreateJoleculeState)],
+        actions: [
+            ...DefaultPluginSpec.actions,
+            PluginSpec.Action(CreateJoleculeState),
+            PluginSpec.Action(LoadCellPackModel),
+            PluginSpec.Action(StructureFromCellpack),
+        ],
         behaviors: [...DefaultPluginSpec.behaviors],
         animations: [...DefaultPluginSpec.animations || []],
         customParamEditors: DefaultPluginSpec.customParamEditors,
@@ -29,6 +38,9 @@ function init() {
             initial: {
                 isExpanded: true,
                 showControls: !hideControls
+            },
+            controls: {
+                ...DefaultPluginSpec.layout && DefaultPluginSpec.layout.controls
             }
         }
     };

src/examples/proteopedia-wrapper/annotation.ts

@@ -27,7 +27,7 @@ export const EvolutionaryConservation = CustomElementProperty.create<number>({
     name: 'proteopedia-wrapper-evolutionary-conservation',
     display: 'Evolutionary Conservation',
     async getData(model: Model) {
-        const id = model.label.toLowerCase();
+        const id = model.entryId.toLowerCase();
         const req = await fetch(`https://proteopedia.org/cgi-bin/cnsrf?${id}`);
         const json = await req.json();
         const annotations = (json && json.residueAnnotations) || [];

src/examples/proteopedia-wrapper/changelog.md

@@ -1,3 +1,18 @@
+== v3.4 ==
+
+* Fixed HET group reset.
+* Updated core.
+* Removed Camera Cliping.
+
+== v3.3 ==
+
+* Camera Clipping.
+
+== v3.2 ==
+
+* Fixed assembly loading.
+* Better HET group focus.
+
 == v3.0 ==
 
 * Fixed initial camera zoom.

src/examples/proteopedia-wrapper/coloring.ts

@@ -54,7 +54,7 @@ export function createProteopediaCustomTheme(colors: number[]) {
         const colors = props.colors, colorCount = colors.length, defaultColor = colors[0].color;
 
         if (ctx.structure) {
-            const l = StructureElement.create()
+            const l = StructureElement.Location.create()
             const { models } = ctx.structure
             const asymIdSerialMap = new Map<string, number>()
             for (let i = 0, il = models.length; i < il; ++i) {
@@ -67,7 +67,7 @@ export function createProteopediaCustomTheme(colors: number[]) {
             }
 
             color = (location: Location): Color => {
-                if (StructureElement.isLocation(location)) {
+                if (StructureElement.Location.is(location)) {
                     const asym_id = getAsymId(location.unit);
                     const o = asymIdSerialMap.get(asym_id(location)) || 0;
                     return colors[o % colorCount].color;

src/examples/proteopedia-wrapper/helpers.ts

@@ -18,9 +18,9 @@ export interface ModelInfo {
 
 export namespace ModelInfo {
     async function getPreferredAssembly(ctx: PluginContext, model: Model) {
-        if (model.label.length <= 3) return void 0;
+        if (model.entryId.length <= 3) return void 0;
         try {
-            const id = model.label.toLowerCase();
+            const id = model.entryId.toLowerCase();
             const src = await ctx.runTask(ctx.fetch({ url: `https://www.ebi.ac.uk/pdbe/api/pdb/entry/summary/${id}` })) as string;
             const json = JSON.parse(src);
             const data = json && json[id];
@@ -105,6 +105,8 @@ export enum StateElements {
     ModelProps = 'model-props',
     Assembly = 'assembly',
 
+    VolumeStreaming = 'volume-streaming',
+
     Sequence = 'sequence',
     SequenceVisual = 'sequence-visual',
     Het = 'het',
@@ -113,5 +115,6 @@ export enum StateElements {
     Water = 'water',
     WaterVisual = 'water-visual',
 
-    HetGroupFocus = 'het-group-focus'
+    HetGroupFocus = 'het-group-focus',
+    HetGroupFocusGroup = 'het-group-focus-group'
 }

src/examples/proteopedia-wrapper/index.html

@@ -40,6 +40,13 @@
                 width: 100%;
                 display: block;
             }
+
+            #volume-streaming-wrapper {
+                position: absolute;
+                top: 100px;
+                left: 780px;
+                width: 300px;
+            }
         </style>
         <link rel="stylesheet" type="text/css" href="app.css" />
         <script type="text/javascript" src="./index.js"></script>
@@ -55,6 +62,7 @@
             </select>
         </div>
         <div id="app"></div>
+        <div id="volume-streaming-wrapper"></div>
         <script>
             // it might be a good idea to define these colors in a separate script file 
             var CustomColors = [0x00ff00, 0x0000ff];
@@ -66,7 +74,7 @@
 
             function $(id) { return document.getElementById(id); }
         
-            var pdbId = '1eve', assemblyId= 'preferred';
+            var pdbId = '1cbs', assemblyId= 'preferred';
             var url = 'https://www.ebi.ac.uk/pdbe/static/entry/' + pdbId + '_updated.cif';
             var format = 'cif';
             
@@ -122,7 +130,11 @@
             addSeparator();
 
             addHeader('Camera');
-            addControl('Toggle Spin', () => PluginWrapper.toggleSpin());
+            addControl('Reset Position', () => PluginWrapper.camera.resetPosition());
+            addControl('Toggle Spin', () => PluginWrapper.camera.toggleSpin());
+            // Same as "wheel icon" and Viewport options
+            // addControl('Clip', () => PluginWrapper.viewport.setSettings({ clip: [33, 66] }));
+            // addControl('Reset Clip', () => PluginWrapper.viewport.setSettings({ clip: [1, 100] }));
             
             addSeparator();
 
@@ -141,7 +153,8 @@
             addSeparator();
             addHeader('Misc');
 
-            addControl('Apply Evo Cons', () => PluginWrapper.coloring.evolutionaryConservation());
+            addControl('Apply Evo Cons Style', () => PluginWrapper.coloring.evolutionaryConservation());
+            addControl('Apply Evo Cons Colors', () => PluginWrapper.coloring.evolutionaryConservation({ sequence: true, het: false, keepStyle: true }));
             addControl('Default Visuals', () => PluginWrapper.updateStyle());
 
             addSeparator();
@@ -151,6 +164,11 @@
             addHetGroupsContainer();
 
             addSeparator();
+            addHeader('Exp. Data');
+            addControl('Init', () => PluginWrapper.experimentalData.init($('volume-streaming-wrapper')));
+            addControl('Remove', () => PluginWrapper.experimentalData.remove());
+
+            addSeparator(); 
             addHeader('State');
 
             var snapshot;

src/examples/proteopedia-wrapper/index.ts

@@ -4,6 +4,7 @@
  * @author David Sehnal <david.sehnal@gmail.com>
  */
 
+import * as ReactDOM from 'react-dom';
 import { createPlugin, DefaultPluginSpec } from '../../mol-plugin';
 import './index.html'
 import { PluginContext } from '../../mol-plugin/context';
@@ -13,11 +14,11 @@ import { StructureRepresentation3DHelpers } from '../../mol-plugin/state/transfo
 import { Color } from '../../mol-util/color';
 import { PluginStateObject as PSO, PluginStateObject } from '../../mol-plugin/state/objects';
 import { AnimateModelIndex } from '../../mol-plugin/state/animation/built-in';
-import { StateBuilder, StateObject } from '../../mol-state';
+import { StateBuilder, StateObject, StateSelection } from '../../mol-state';
 import { EvolutionaryConservation } from './annotation';
 import { LoadParams, SupportedFormats, RepresentationStyle, ModelInfo, StateElements } from './helpers';
 import { RxEventHelper } from '../../mol-util/rx-event-helper';
-import { ControlsWrapper } from './ui/controls';
+import { ControlsWrapper, volumeStreamingControls } from './ui/controls';
 import { PluginState } from '../../mol-plugin/state';
 import { Scheduler } from '../../mol-task';
 import { createProteopediaCustomTheme } from './coloring';
@@ -25,7 +26,9 @@ import { MolScriptBuilder as MS } from '../../mol-script/language/builder';
 import { BuiltInStructureRepresentations } from '../../mol-repr/structure/registry';
 import { BuiltInColorThemes } from '../../mol-theme/color';
 import { BuiltInSizeThemes } from '../../mol-theme/size';
-import { ColorNames } from '../../mol-util/color/tables';
+import { ColorNames } from '../../mol-util/color/names';
+import { InitVolumeStreaming, CreateVolumeStreamingInfo } from '../../mol-plugin/behavior/dynamic/volume-streaming/transformers';
+import { DefaultCanvas3DParams, Canvas3DProps } from '../../mol-canvas3d/canvas3d';
 // import { Vec3 } from 'mol-math/linear-algebra';
 // import { ParamDefinition } from 'mol-util/param-definition';
 // import { Text } from 'mol-geo/geometry/text/text';
@@ -33,7 +36,7 @@ require('../../mol-plugin/skin/light.scss')
 
 class MolStarProteopediaWrapper {
     static VERSION_MAJOR = 3;
-    static VERSION_MINOR = 1;
+    static VERSION_MINOR = 4;
 
     private _ev = RxEventHelper.create();
 
@@ -78,7 +81,7 @@ class MolStarProteopediaWrapper {
         return b.apply(StateTransforms.Data.Download, { url, isBinary: false })
     }
 
-    private model(b: StateBuilder.To<PSO.Data.Binary | PSO.Data.String>, format: SupportedFormats, assemblyId: string) {
+    private model(b: StateBuilder.To<PSO.Data.Binary | PSO.Data.String>, format: SupportedFormats) {
         const parsed = format === 'cif'
             ? b.apply(StateTransforms.Data.ParseCif).apply(StateTransforms.Model.TrajectoryFromMmCif)
             : b.apply(StateTransforms.Model.TrajectoryFromPDB);
@@ -187,7 +190,7 @@ class MolStarProteopediaWrapper {
     }
 
     private loadedParams: LoadParams = { url: '', format: 'cif', assemblyId: '' };
-    async load({ url, format = 'cif', assemblyId = '', representationStyle }: LoadParams) {
+    async load({ url, format = 'cif', assemblyId = 'deposited', representationStyle }: LoadParams) {
         let loadType: 'full' | 'update' = 'full';
 
         const state = this.plugin.state.dataState;
@@ -200,14 +203,17 @@ class MolStarProteopediaWrapper {
 
         if (loadType === 'full') {
             await PluginCommands.State.RemoveObject.dispatch(this.plugin, { state, ref: state.tree.root.ref });
-            const modelTree = this.model(this.download(state.build().toRoot(), url), format, assemblyId);
+            const modelTree = this.model(this.download(state.build().toRoot(), url), format);
             await this.applyState(modelTree);
             const info = await this.doInfo(true);
-            const structureTree = this.structure((assemblyId === 'preferred' && info && info.preferredAssemblyId) || assemblyId);
+            const asmId = (assemblyId === 'preferred' && info && info.preferredAssemblyId) || assemblyId;
+            const structureTree = this.structure(asmId);
             await this.applyState(structureTree);
         } else {
             const tree = state.build();
-            tree.to(StateElements.Assembly).update(StateTransforms.Model.StructureAssemblyFromModel, p => ({ ...p, id: assemblyId || 'deposited' }));
+            const info = await this.doInfo(true);
+            const asmId = (assemblyId === 'preferred' && info && info.preferredAssemblyId) || assemblyId;
+            tree.to(StateElements.Assembly).update(StateTransforms.Model.StructureAssemblyFromModel, p => ({ ...p, id: asmId }));
             await this.applyState(tree);
         }
 
@@ -235,6 +241,38 @@ class MolStarProteopediaWrapper {
         if (!spinning) PluginCommands.Camera.Reset.dispatch(this.plugin, { });
     }
 
+    viewport = {
+        setSettings: (settings?: Canvas3DProps) => {
+            PluginCommands.Canvas3D.SetSettings.dispatch(this.plugin, {
+                settings: settings || DefaultCanvas3DParams
+            });
+        }
+    };
+
+    camera = {
+        toggleSpin: () => this.toggleSpin(),
+        resetPosition: () => PluginCommands.Camera.Reset.dispatch(this.plugin, { }),
+        // setClip: (options?: { distance?: number, near?: number, far?: number }) => {
+        //     if (!options) {
+        //         PluginCommands.Canvas3D.SetSettings.dispatch(this.plugin, {
+        //             settings: {
+        //                 cameraClipDistance: DefaultCanvas3DParams.cameraClipDistance,
+        //                 clip: DefaultCanvas3DParams.clip
+        //             }
+        //         });
+        //         return;
+        //     }
+
+        //     options = options || { };
+        //     const props = this.plugin.canvas3d.props;
+        //     const clipNear = typeof options.near === 'undefined' ? props.clip[0] : options.near;
+        //     const clipFar = typeof options.far === 'undefined' ? props.clip[1] : options.far;
+        //     PluginCommands.Canvas3D.SetSettings.dispatch(this.plugin, {
+        //         settings: { cameraClipDistance: options.distance, clip: [clipNear, clipFar] }
+        //     });
+        // }
+    }
+
     animate = {
         modelIndex: {
             maxFPS: 8,
@@ -247,53 +285,85 @@ class MolStarProteopediaWrapper {
     }
 
     coloring = {
-        evolutionaryConservation: async () => {
-            await this.updateStyle({ sequence: { kind: 'spacefill' } }, true);
+        evolutionaryConservation: async (params?: { sequence?: boolean, het?: boolean, keepStyle?: boolean }) => {
+            if (!params || !params.keepStyle) {
+                await this.updateStyle({ sequence: { kind: 'spacefill' } }, true);
+            }
 
             const state = this.state;
 
             // const visuals = state.selectQ(q => q.ofType(PluginStateObject.Molecule.Structure.Representation3D).filter(c => c.transform.transformer === StateTransforms.Representation.StructureRepresentation3D));
+            // for (const v of visuals) {
+            // }
+
             const tree = state.build();
             const colorTheme = { name: EvolutionaryConservation.Descriptor.name, params: this.plugin.structureRepresentation.themeCtx.colorThemeRegistry.get(EvolutionaryConservation.Descriptor.name).defaultValues };
 
-            tree.to(StateElements.SequenceVisual).update(StateTransforms.Representation.StructureRepresentation3D, old => ({ ...old, colorTheme }));
-            // for (const v of visuals) {
-            // }
+            if (!params || !!params.sequence) {
+                tree.to(StateElements.SequenceVisual).update(StateTransforms.Representation.StructureRepresentation3D, old => ({ ...old, colorTheme }));
+            }
+            if (params && !!params.het) {
+                tree.to(StateElements.HetVisual).update(StateTransforms.Representation.StructureRepresentation3D, old => ({ ...old, colorTheme }));
+            }
 
             await PluginCommands.State.Update.dispatch(this.plugin, { state, tree });
         }
     }
 
+    private experimentalDataElement?: Element = void 0;
+    experimentalData = {
+        init: async (parent: Element) => {
+            const asm = this.state.select(StateElements.Assembly)[0].obj!;
+            const params = InitVolumeStreaming.createDefaultParams(asm, this.plugin);
+            params.options.behaviorRef = StateElements.VolumeStreaming;
+            params.defaultView = 'box';
+            params.options.channelParams['fo-fc(+ve)'] = { wireframe: true };
+            params.options.channelParams['fo-fc(-ve)'] = { wireframe: true };
+            await this.plugin.runTask(this.state.applyAction(InitVolumeStreaming, params, StateElements.Assembly));
+            this.experimentalDataElement = parent;
+            volumeStreamingControls(this.plugin, parent);
+        },
+        remove: () => {
+            const r = this.state.select(StateSelection.Generators.ofTransformer(CreateVolumeStreamingInfo))[0];
+            if (!r) return;
+            PluginCommands.State.RemoveObject.dispatch(this.plugin, { state: this.state, ref: r.transform.ref });
+            if (this.experimentalDataElement) {
+                ReactDOM.unmountComponentAtNode(this.experimentalDataElement);
+                this.experimentalDataElement = void 0;
+            }
+        }
+    }
+
     hetGroups = {
         reset: () => {
-            const update = this.state.build().delete(StateElements.HetGroupFocus);
+            const update = this.state.build().delete(StateElements.HetGroupFocusGroup);
             PluginCommands.State.Update.dispatch(this.plugin, { state: this.state, tree: update });
             PluginCommands.Camera.Reset.dispatch(this.plugin, { });
         },
-        focusFirst: async (resn: string) => {
+        focusFirst: async (compId: string) => {
             if (!this.state.transforms.has(StateElements.Assembly)) return;
+            await PluginCommands.Camera.Reset.dispatch(this.plugin, { });
 
             // const asm = (this.state.select(StateElements.Assembly)[0].obj as PluginStateObject.Molecule.Structure).data;
 
             const update = this.state.build();
 
-            update.delete(StateElements.HetGroupFocus);
+            update.delete(StateElements.HetGroupFocusGroup);
 
-            const surroundings = MS.struct.modifier.includeSurroundings({
-                0: MS.struct.filter.first([
-                    MS.struct.generator.atomGroups({
-                        'residue-test': MS.core.rel.eq([MS.struct.atomProperty.macromolecular.label_comp_id(), resn]),
-                        'group-by': MS.struct.atomProperty.macromolecular.residueKey()
-                    })
-                ]),
-                radius: 5,
-                'as-whole-residues': true
-            });
+            const core = MS.struct.filter.first([
+                MS.struct.generator.atomGroups({
+                    'residue-test': MS.core.rel.eq([MS.struct.atomProperty.macromolecular.label_comp_id(), compId]),
+                    'group-by': MS.core.str.concat([MS.struct.atomProperty.core.operatorName(), MS.struct.atomProperty.macromolecular.residueKey()])
+                })
+            ]);
+            const surroundings = MS.struct.modifier.includeSurroundings({ 0: core, radius: 5, 'as-whole-residues': true });
 
-            const sel = update.to(StateElements.Assembly)
-                .apply(StateTransforms.Model.StructureSelection, { label: resn, query: surroundings }, { ref: StateElements.HetGroupFocus });
+            const group = update.to(StateElements.Assembly).group(StateTransforms.Misc.CreateGroup, { label: compId }, { ref: StateElements.HetGroupFocusGroup });
 
-            sel.apply(StateTransforms.Representation.StructureRepresentation3D, this.createSurVisualParams());
+            group.apply(StateTransforms.Model.StructureSelectionFromExpression, { label: 'Core', expression: core }, { ref: StateElements.HetGroupFocus })
+                .apply(StateTransforms.Representation.StructureRepresentation3D, this.createCoreVisualParams());
+            group.apply(StateTransforms.Model.StructureSelectionFromExpression, { label: 'Surroundings', expression: surroundings })
+                .apply(StateTransforms.Representation.StructureRepresentation3D, this.createSurVisualParams());
             // sel.apply(StateTransforms.Representation.StructureLabels3D, {
             //     target: { name: 'residues', params: { } },
             //     options: {
@@ -313,7 +383,7 @@ class MolStarProteopediaWrapper {
             // const position = Vec3.sub(Vec3.zero(), sphere.center, asmCenter);
             // Vec3.normalize(position, position);
             // Vec3.scaleAndAdd(position, sphere.center, position, sphere.radius);
-            const snapshot = this.plugin.canvas3d.camera.getFocus(sphere.center, 0.75 * sphere.radius);
+            const snapshot = this.plugin.canvas3d.camera.getFocus(sphere.center, Math.max(sphere.radius, 5));
             PluginCommands.Camera.SetSnapshot.dispatch(this.plugin, { snapshot, durationMs: 250 });
         }
     }
@@ -327,6 +397,15 @@ class MolStarProteopediaWrapper {
         });
     }
 
+    private createCoreVisualParams() {
+        const asm = this.state.select(StateElements.Assembly)[0].obj as PluginStateObject.Molecule.Structure;
+        return StructureRepresentation3DHelpers.createParams(this.plugin, asm.data, {
+            repr: BuiltInStructureRepresentations['ball-and-stick'],
+            // color: [BuiltInColorThemes.uniform, () => ({ value: ColorNames.gray })],
+            // size: [BuiltInSizeThemes.uniform, () => ({ value: 0.33 } )]
+        });
+    }
+
     snapshot = {
         get: () => {
             return this.plugin.state.getSnapshot();

src/examples/proteopedia-wrapper/ui/controls.tsx

@@ -5,10 +5,14 @@
  */
 
 import * as React from 'react';
+import * as ReactDOM from 'react-dom';
 import { PluginUIComponent } from '../../../mol-plugin/ui/base';
-import { CurrentObject } from '../../../mol-plugin/ui/plugin';
+import { CurrentObject, PluginContextContainer } from '../../../mol-plugin/ui/plugin';
 import { AnimationControls } from '../../../mol-plugin/ui/state/animation';
 import { CameraSnapshots } from '../../../mol-plugin/ui/camera';
+import { PluginContext } from '../../../mol-plugin/context';
+import { TransformUpdaterControl } from '../../../mol-plugin/ui/state/update-transform';
+import { StateElements } from '../helpers';
 
 export class ControlsWrapper extends PluginUIComponent {
     render() {
@@ -18,4 +22,11 @@ export class ControlsWrapper extends PluginUIComponent {
             <CameraSnapshots />
         </div>;
     }
+}
+
+export function volumeStreamingControls(plugin: PluginContext, parent: Element) {
+    ReactDOM.render(<PluginContextContainer plugin={plugin}>
+            <TransformUpdaterControl nodeRef={StateElements.VolumeStreaming} />
+        </PluginContextContainer>,
+        parent);
 }

src/examples/task.ts

@@ -28,9 +28,9 @@ function messageTree(root: Progress.Node, prefix = ''): string {
 
 function createTask<T>(delayMs: number, r: T): Task<T> {
     return Task.create('delayed value ' + r, async ctx => {
-        ctx.update('Processing delayed... ' + r, true);
+        ctx.update(`Processing delayed ${r} after ${delayMs}ms`, true);
         await Scheduler.delay(delayMs);
-        if (ctx.shouldUpdate) await ctx.update({ message: 'hello from delayed... ' });
+        if (ctx.shouldUpdate) await ctx.update({ message: `hello from delayed ${r} ${delayMs}` });
         return r;
     }, () => console.log('On abort called ' + r));
 }
@@ -63,7 +63,7 @@ export function testTree() {
         const r = await c1 + await c2 + await c3;
         if (ctx.shouldUpdate) await ctx.update({ message: 'Almost done...' });
         return r + 1;
-    });
+    }, () => console.log('On abort O'));
 }
 
 export type ChunkedState = { i: number, current: number, total: number }
@@ -115,7 +115,7 @@ async function test() {
         // const r = await Run(testTree(), abortingObserver, 250);
         // console.log(r);
 
-        const m = await ms({ i: 10 }).run(logP);
+        const m = await testTree().run(abortingObserver, 50);
         console.log(m);
     } catch (e) {
         console.error(e);

src/mol-app/component/color-theme.tsx

@@ -1,56 +0,0 @@
-/**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
- *
- * @author Alexander Rose <alexander.rose@weirdbyte.de>
- */
-
-import * as React from 'react'
-import { ColorTheme } from '../../mol-theme/color';
-import { Color } from '../../mol-util/color';
-
-export interface ColorThemeComponentProps {
-    colorTheme: ColorTheme<any>
-}
-
-export interface ColorThemeComponentState {
-
-}
-
-export class ColorThemeComponent extends React.Component<ColorThemeComponentProps, ColorThemeComponentState> {
-    state = {
-
-    }
-
-    render() {
-        const ct = this.props.colorTheme
-        return <div>
-            <span>Color Theme Info </span>
-
-            {ct.description ? <div><i>{ct.description}</i></div> : ''}
-            {
-                ct.legend && ct.legend.kind === 'scale-legend'
-                    ? <div
-                        style={{
-                            width: '100%',
-                            height: '30px',
-                            background: `linear-gradient(to right, ${ct.legend.colors.map(c => Color.toStyle(c)).join(', ')})`
-                        }}
-                    >
-                        <span style={{float: 'left', padding: '6px', color: 'white', fontWeight: 'bold', backgroundColor: 'rgba(0, 0, 0, 0.2)'}}>{ct.legend.minLabel}</span>
-                        <span style={{float: 'right', padding: '6px', color: 'white', fontWeight: 'bold', backgroundColor: 'rgba(0, 0, 0, 0.2)'}}>{ct.legend.maxLabel}</span>
-                    </div>
-                : ct.legend && ct.legend.kind === 'table-legend'
-                    ? <div>
-                        {ct.legend.table.map((value, i) => {
-                            const [name, color] = value
-                            return <div key={i} style={{minWidth: '60px', marginRight: '5px', display: 'inline-block'}}>
-                                <div style={{width: '30px', height: '20px', backgroundColor: Color.toStyle(color), display: 'inline-block'}}></div>
-                                {name}
-                            </div>
-                        })}
-                    </div>
-                : ''
-            }
-        </div>;
-    }
-}

src/mol-app/component/parameter/boolean.tsx

@@ -1,39 +0,0 @@
-/**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
- *
- * @author Alexander Rose <alexander.rose@weirdbyte.de>
- */
-
-import * as React from 'react'
-import { ParamDefinition as PD } from '../../../mol-util/param-definition';
-
-export interface BooleanParamComponentProps {
-    label: string
-    param: PD.Boolean
-    value: boolean
-    onChange(v: boolean): void
-}
-
-export interface BooleanParamComponentState {
-    value: boolean
-}
-
-export class BooleanParamComponent extends React.Component<BooleanParamComponentProps, BooleanParamComponentState> {
-    state = {
-        value: this.props.value
-    }
-
-    onChange(value: boolean) {
-        this.setState({ value })
-        this.props.onChange(value)
-    }
-
-    render() {
-        return <div>
-            <span>{this.props.label} </span>
-            <button onClick={e => this.onChange(!this.state.value) }>
-                {this.state.value ? 'Off' : 'On'}
-            </button>
-        </div>;
-    }
-}

src/mol-app/component/parameter/color.tsx

@@ -1,43 +0,0 @@
-/**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
- *
- * @author Alexander Rose <alexander.rose@weirdbyte.de>
- */
-
-import * as React from 'react'
-import { ParamDefinition as PD } from '../../../mol-util/param-definition';
-import { ColorNames } from '../../../mol-util/color/tables';
-import { Color } from '../../../mol-util/color';
-
-export interface ColorParamComponentProps {
-    label: string
-    param: PD.Color
-    value: Color
-    onChange(v: Color): void
-}
-
-export interface ColorParamComponentState {
-    value: Color
-}
-
-export class ColorParamComponent extends React.Component<ColorParamComponentProps, ColorParamComponentState> {
-    state = {
-        value: this.props.value
-    }
-
-    onChange(value: Color) {
-        this.setState({ value })
-        this.props.onChange(value)
-    }
-
-    render() {
-        return <div>
-            <span>{this.props.label} </span>
-            <select value={this.state.value} onChange={e => this.onChange(Color(parseInt(e.target.value))) }>
-                {Object.keys(ColorNames).map(name => {
-                    return <option key={name} value={(ColorNames as { [k: string]: Color})[name]}>{name}</option>
-                })}
-            </select>
-        </div>;
-    }
-}

src/mol-app/component/parameter/multi-select.tsx

@@ -1,45 +0,0 @@
-/**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
- *
- * @author Alexander Rose <alexander.rose@weirdbyte.de>
- */
-
-import * as React from 'react'
-import { ParamDefinition as PD } from '../../../mol-util/param-definition';
-
-export interface MultiSelectParamComponentProps<T extends string> {
-    label: string
-    param: PD.MultiSelect<T>
-    value: T[]
-    onChange(v: T[]): void
-}
-
-export interface MultiSelectParamComponentState<T extends string> {
-    value: T[]
-}
-
-export class MultiSelectParamComponent<T extends string> extends React.Component<MultiSelectParamComponentProps<T>, MultiSelectParamComponentState<T>> {
-    state = {
-        value: this.props.value
-    }
-
-    onChange(value: T[]) {
-        this.setState({ value })
-        this.props.onChange(value)
-    }
-
-    render() {
-        return <div>
-            <span>{this.props.label} </span>
-            <select multiple value={this.state.value} onChange={e => {
-                const value = Array.from(e.target.options).filter(option => option.selected).map(option => option.value)
-                this.onChange(value as T[])
-            }}>
-                {this.props.param.options.map(v => {
-                    const [value, label] = v
-                    return <option key={label} value={value}>{label}</option>
-                })}
-            </select>
-        </div>;
-    }
-}

src/mol-app/component/parameter/number.tsx

@@ -1,45 +0,0 @@
-/**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
- *
- * @author Alexander Rose <alexander.rose@weirdbyte.de>
- */
-
-import * as React from 'react'
-import { ParamDefinition as PD } from '../../../mol-util/param-definition';
-
-export interface NumberParamComponentProps {
-    label: string
-    param: PD.Numeric
-    value: number
-    onChange(v: number): void
-}
-
-export interface NumberParamComponentState {
-    value: number
-}
-
-export class NumberParamComponent extends React.Component<NumberParamComponentProps, NumberParamComponentState> {
-    state = {
-        value: this.props.value
-    }
-
-    onChange(valueStr: string) {
-        const value = this.props.param.step && Number.isInteger(this.props.param.step) ? parseInt(valueStr) : parseFloat(valueStr)
-        this.setState({ value })
-        this.props.onChange(value)
-    }
-
-    render() {
-        return <div>
-            <span>{this.props.label} </span>
-            <input type='range'
-                value={this.state.value}
-                min={this.props.param.min}
-                max={this.props.param.max}
-                step={this.props.param.step}
-                onChange={e => this.onChange(e.currentTarget.value)}
-            >
-            </input>
-        </div>;
-    }
-}

src/mol-app/component/parameter/select.tsx

@@ -1,42 +0,0 @@
-/**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
- *
- * @author Alexander Rose <alexander.rose@weirdbyte.de>
- */
-
-import * as React from 'react'
-import { ParamDefinition as PD } from '../../../mol-util/param-definition';
-
-export interface SelectParamComponentProps<T extends string> {
-    label: string
-    param: PD.Select<T>
-    value: T
-    onChange(v: T): void
-}
-
-export interface SelectParamComponentState<T extends string> {
-    value: T
-}
-
-export class SelectParamComponent<T extends string> extends React.Component<SelectParamComponentProps<T>, SelectParamComponentState<T>> {
-    state = {
-        value: this.props.value
-    }
-
-    onChange(value: T) {
-        this.setState({ value })
-        this.props.onChange(value)
-    }
-
-    render() {
-        return <div>
-            <span>{this.props.label} </span>
-            <select value={this.state.value} onChange={e => this.onChange(e.target.value as T) }>
-                {this.props.param.options.map(v => {
-                    const [value, label] = v
-                    return <option key={label} value={value}>{label}</option>
-                })}
-            </select>
-        </div>;
-    }
-}

src/mol-app/component/parameter/text.tsx

@@ -1,41 +0,0 @@
-/**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
- *
- * @author Alexander Rose <alexander.rose@weirdbyte.de>
- */
-
-import * as React from 'react'
-import { ParamDefinition as PD } from '../../../mol-util/param-definition';
-
-export interface TextParamComponentProps {
-    label: string
-    param: PD.Text
-    value: string
-    onChange(v: string): void
-}
-
-export interface TextParamComponentState {
-    value: string
-}
-
-export class TextParamComponent extends React.Component<TextParamComponentProps, TextParamComponentState> {
-    state = {
-        value: this.props.value
-    }
-
-    onChange(value: string) {
-        this.setState({ value })
-        this.props.onChange(value)
-    }
-
-    render() {
-        return <div>
-            <span>{this.props.label} </span>
-            <input type='text'
-                value={this.state.value}
-                onChange={e => this.onChange(e.currentTarget.value)}
-            >
-            </input>
-        </div>;
-    }
-}

src/mol-app/component/parameters.tsx

@@ -1,64 +0,0 @@
-/**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
- *
- * @author Alexander Rose <alexander.rose@weirdbyte.de>
- */
-
-import * as React from 'react'
-import { ParamDefinition as PD } from '../../mol-util/param-definition';
-import { BooleanParamComponent } from './parameter/boolean';
-import { NumberParamComponent } from './parameter/number';
-import { SelectParamComponent } from './parameter/select';
-import { MultiSelectParamComponent } from './parameter/multi-select';
-import { TextParamComponent } from './parameter/text';
-import { ColorParamComponent } from './parameter/color';
-import { camelCaseToWords } from '../../mol-util/string';
-
-interface ParametersProps<P extends PD.Params> {
-    params: P
-    values: { [k in keyof P]: P[k]['defaultValue'] }
-    onChange<K extends keyof P>(k: K, v: P[K]['defaultValue']): void
-}
-
-type ParametersState = {}
-
-function getParamComponent<P extends PD.Any>(label: string, param: PD.Any, value: P['defaultValue'], onChange: (v: P['defaultValue']) => void) {
-    switch (param.type) {
-        case 'boolean':
-            return <BooleanParamComponent label={label} param={param} value={value} onChange={onChange} />
-        case 'number':
-            return <NumberParamComponent label={label} param={param} value={value} onChange={onChange} />
-        case 'select':
-            return <SelectParamComponent label={label} param={param} value={value} onChange={onChange} />
-        case 'multi-select':
-            return <MultiSelectParamComponent label={label} param={param} value={value} onChange={onChange} />
-        case 'text':
-            return <TextParamComponent label={label} param={param} value={value} onChange={onChange} />
-        case 'color':
-            return <ColorParamComponent label={label} param={param} value={value} onChange={onChange} />
-    }
-    return ''
-}
-
-function getLabel(name: string, param: PD.Base<any>) {
-    return param.label === undefined ? camelCaseToWords(name) : param.label
-}
-
-export class ParametersComponent<P extends PD.Params> extends React.Component<ParametersProps<P>, ParametersState> {
-    onChange(k: string, value: any) {
-        this.props.onChange(k, value)
-    }
-
-    render() {
-        return <div style={{ width: '100%' }}>
-            { Object.keys(this.props.params).map(k => {
-                const param = this.props.params[k]
-                const value = this.props.values[k]
-                const label = getLabel(k, param)
-                return <div key={k}>
-                    {getParamComponent(label, param, value, v => this.onChange(k, v))}
-                </div>
-            })}
-        </div>;
-    }
-}

src/mol-app/component/sequence.tsx

@@ -1,81 +0,0 @@
-// /**
-//  * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
-//  *
-//  * @author David Sehnal <david.sehnal@gmail.com>
-//  */
-
-// import * as React from 'react'
-// import { Structure, StructureSequence, Queries, StructureSelection, StructureProperties, StructureQuery } from 'mol-model/structure';
-// import { EmptyLoci } from 'mol-model/loci';
-
-// export class SequenceView extends View<SequenceViewController, {}, {}> {
-//     render() {
-//         const s = this.controller.latestState.structure;
-//         if (!s) return <div className='molstar-sequence-view-wrap'>No structure available.</div>;
-
-//         const seqs = s.models[0].sequence.sequences;
-//         return <div className='molstar-sequence-view-wrap'>
-//             {seqs.map((seq, i) => <EntitySequence key={i} ctx={this.controller.context} seq={seq} structure={s} /> )}
-//         </div>;
-//     }
-// }
-
-// function createQuery(entityId: string, label_seq_id: number) {
-//     return Queries.generators.atoms({
-//         entityTest: ctx => StructureProperties.entity.id(ctx.element) === entityId,
-//         residueTest: ctx => StructureProperties.residue.label_seq_id(ctx.element) === label_seq_id
-//     });
-// }
-
-// // TODO: this is really ineffective and should be done using a canvas.
-// class EntitySequence extends React.Component<{ ctx: Context, seq: StructureSequence.Entity, structure: Structure }> {
-
-//     raiseInteractityEvent(seqId?: number) {
-//         if (typeof seqId === 'undefined') {
-//             InteractivityEvents.HighlightLoci.dispatch(this.props.ctx, EmptyLoci);
-//             return;
-//         }
-
-//         const query = createQuery(this.props.seq.entityId, seqId);
-//         const loci = StructureSelection.toLoci(StructureQuery.run(query, this.props.structure));
-//         if (loci.elements.length === 0) InteractivityEvents.HighlightLoci.dispatch(this.props.ctx, EmptyLoci);
-//         else InteractivityEvents.HighlightLoci.dispatch(this.props.ctx, loci);
-//     }
-
-
-//     render() {
-//         const { ctx, seq } = this.props;
-//         const { offset, sequence } = seq.sequence;
-
-//         const elems: JSX.Element[] = [];
-//         for (let i = 0, _i = sequence.length; i < _i; i++) {
-//             elems[elems.length] = <ResidueView ctx={ctx} seqId={offset + i} letter={sequence[i]} parent={this} key={i} />;
-//         }
-
-//         return <div style={{ wordWrap: 'break-word' }}>
-//             <span style={{ fontWeight: 'bold' }}>{this.props.seq.entityId}:{offset}&nbsp;</span>
-//             {elems}
-//         </div>;
-//     }
-// }
-
-// class ResidueView extends React.Component<{ ctx: Context, seqId: number, letter: string, parent: EntitySequence }, { isHighlighted: boolean }> {
-//     state = { isHighlighted: false }
-
-//     mouseEnter = () => {
-//         this.setState({ isHighlighted: true });
-//         this.props.parent.raiseInteractityEvent(this.props.seqId);
-//     }
-
-//     mouseLeave = () => {
-//         this.setState({ isHighlighted: false });
-//         this.props.parent.raiseInteractityEvent();
-//     }
-
-//     render() {
-//         return <span onMouseEnter={this.mouseEnter} onMouseLeave={this.mouseLeave}
-//             style={{ cursor: 'pointer', backgroundColor: this.state.isHighlighted ? 'yellow' : void 0 }}>
-//             {this.props.letter}
-//         </span>;
-//     }
-// }

src/mol-canvas3d/camera.ts

@@ -7,17 +7,11 @@
 
 import { Mat4, Vec3, Vec4, EPSILON } from '../mol-math/linear-algebra'
 import { Viewport, cameraProject, cameraUnproject } from './camera/util';
-import { Object3D } from '../mol-gl/object3d';
-import { BehaviorSubject } from 'rxjs';
 import { CameraTransitionManager } from './camera/transition';
 
 export { Camera }
 
-// TODO: slab controls that modify near/far planes?
-
-class Camera implements Object3D {
-    readonly updatedViewProjection = new BehaviorSubject<Camera>(this);
-
+class Camera {
     readonly view: Mat4 = Mat4.identity();
     readonly projection: Mat4 = Mat4.identity();
     readonly projectionView: Mat4 = Mat4.identity();
@@ -32,14 +26,17 @@ class Camera implements Object3D {
         width: 1, height: 1
     }
 
+    near = 1
+    far = 10000
+    fogNear = 5000
+    fogFar = 10000
+    zoom = 1
+
     readonly transition: CameraTransitionManager = new CameraTransitionManager(this);
 
     get position() { return this.state.position; }
     set position(v: Vec3) { Vec3.copy(this.state.position, v); }
 
-    get direction() { return this.state.direction; }
-    set direction(v: Vec3) { Vec3.copy(this.state.direction, v); }
-
     get up() { return this.state.up; }
     set up(v: Vec3) { Vec3.copy(this.state.up, v); }
 
@@ -51,10 +48,12 @@ class Camera implements Object3D {
     private deltaDirection = Vec3.zero();
     private newPosition = Vec3.zero();
 
-    updateMatrices() {
+    update() {
         const snapshot = this.state as Camera.Snapshot;
         const height = 2 * Math.tan(snapshot.fov / 2) * Vec3.distance(snapshot.position, snapshot.target);
-        snapshot.zoom = this.viewport.height / height;
+        this.zoom = this.viewport.height / height;
+
+        updateClip(this);
 
         switch (this.state.mode) {
             case 'orthographic': updateOrtho(this); break;
@@ -62,11 +61,7 @@ class Camera implements Object3D {
             default: throw new Error('unknown camera mode');
         }
 
-        const changed = !Mat4.areEqual(this.projection, this.prevProjection, EPSILON.Value) || !Mat4.areEqual(this.view, this.prevView, EPSILON.Value);
-
-        Mat4.mul(this.projectionView, this.projection, this.view)
-        Mat4.invert(this.inverseProjectionView, this.projectionView)
-
+        const changed = !Mat4.areEqual(this.projection, this.prevProjection, EPSILON) || !Mat4.areEqual(this.view, this.prevView, EPSILON);
 
         if (changed) {
             Mat4.mul(this.projectionView, this.projection, this.view)
@@ -74,52 +69,44 @@ class Camera implements Object3D {
 
             Mat4.copy(this.prevView, this.view);
             Mat4.copy(this.prevProjection, this.projection);
-            this.updatedViewProjection.next(this);
         }
 
         return changed;
     }
 
-    setState(snapshot: Partial<Camera.Snapshot>) {
-        this.transition.apply(snapshot);
+    setState(snapshot: Partial<Camera.Snapshot>, durationMs?: number) {
+        this.transition.apply(snapshot, durationMs);
     }
 
     getSnapshot() {
-        const ret = Camera.createDefaultSnapshot();
-        Camera.copySnapshot(ret, this.state);
-        return ret;
+        return Camera.copySnapshot(Camera.createDefaultSnapshot(), this.state);
     }
 
-    getFocus(target: Vec3, radius: number): Partial<Camera.Snapshot> {
+    getFocus(target: Vec3, radius: number, up?: Vec3, dir?: Vec3): Partial<Camera.Snapshot> {
         const fov = this.state.fov
         const { width, height } = this.viewport
         const aspect = width / height
         const aspectFactor = (height < width ? 1 : aspect)
-        const currentDistance = Vec3.distance(this.state.position, target)
         const targetDistance = Math.abs((radius / aspectFactor) / Math.sin(fov / 2))
-        const deltaDistance = Math.abs(currentDistance - targetDistance)
 
-        Vec3.sub(this.deltaDirection, this.state.position, target)
-        Vec3.setMagnitude(this.deltaDirection, this.state.direction, deltaDistance)
-        if (currentDistance < targetDistance) Vec3.negate(this.deltaDirection, this.deltaDirection)
-        Vec3.add(this.newPosition, this.state.position, this.deltaDirection)
+        Vec3.sub(this.deltaDirection, this.target, this.position)
+        if (dir) Vec3.matchDirection(this.deltaDirection, dir, this.deltaDirection)
+        Vec3.setMagnitude(this.deltaDirection, this.deltaDirection, targetDistance)
+        Vec3.sub(this.newPosition, target, this.deltaDirection)
 
-        return { target, position: Vec3.clone(this.newPosition) };
+        const state = Camera.copySnapshot(Camera.createDefaultSnapshot(), this.state)
+        state.target = Vec3.clone(target)
+        state.radius = radius
+        state.position = Vec3.clone(this.newPosition)
+        if (up) Vec3.matchDirection(state.up, up, state.up)
+
+        return state
     }
 
-    focus(target: Vec3, radius: number) {
-        this.setState(this.getFocus(target, radius));
+    focus(target: Vec3, radius: number, durationMs?: number, up?: Vec3, dir?: Vec3) {
+        if (radius > 0) this.setState(this.getFocus(target, radius, up, dir), durationMs);
     }
 
-    // lookAt(target: Vec3) {
-    //     cameraLookAt(this.position, this.up, this.direction, target);
-    // }
-
-    // translate(v: Vec3) {
-    //     Vec3.add(this.position, this.position, v);
-    //     cameraLookAt(this.position, this.up, this.direction, this.target);
-    // }
-
     project(out: Vec4, point: Vec3) {
         return cameraProject(out, point, this.viewport, this.projectionView)
     }
@@ -128,10 +115,6 @@ class Camera implements Object3D {
         return cameraUnproject(out, point, this.viewport, this.inverseProjectionView)
     }
 
-    dispose() {
-        this.updatedViewProjection.complete();
-    }
-
     constructor(state?: Partial<Camera.Snapshot>, viewport = Viewport.create(-1, -1, 1, 1)) {
         this.viewport = viewport;
         Camera.copySnapshot(this.state, state);
@@ -142,13 +125,6 @@ class Camera implements Object3D {
 namespace Camera {
     export type Mode = 'perspective' | 'orthographic'
 
-    export interface ClippingInfo {
-        near: number,
-        far: number,
-        fogNear: number,
-        fogFar: number
-    }
-
     /**
      * Sets an offseted view in a larger frustum. This is useful for
      * - multi-window or multi-monitor/multi-machine setups
@@ -176,64 +152,48 @@ namespace Camera {
     export function createDefaultSnapshot(): Snapshot {
         return {
             mode: 'perspective',
+            fov: Math.PI / 4,
 
-            position: Vec3.zero(),
-            direction: Vec3.create(0, 0, -1),
+            position: Vec3.create(0, 0, 100),
             up: Vec3.create(0, 1, 0),
-
             target: Vec3.create(0, 0, 0),
 
-            near: 1,
-            far: 10000,
-            fogNear: 1,
-            fogFar: 10000,
-
-            fov: Math.PI / 4,
-            zoom: 1,
+            radius: 10,
+            fog: 50,
         };
     }
 
     export interface Snapshot {
-        mode: Mode,
+        mode: Mode
+        fov: number
 
-        position: Vec3,
-        // Normalized camera direction
-        direction: Vec3,
-        up: Vec3,
-        target: Vec3,
+        position: Vec3
+        up: Vec3
+        target: Vec3
 
-        near: number,
-        far: number,
-        fogNear: number,
-        fogFar: number,
-
-        fov: number,
-        zoom: number,
+        radius: number
+        fog: number
     }
 
     export function copySnapshot(out: Snapshot, source?: Partial<Snapshot>) {
-        if (!source) return;
+        if (!source) return out;
 
         if (typeof source.mode !== 'undefined') out.mode = source.mode;
+        if (typeof source.fov !== 'undefined') out.fov = source.fov;
 
         if (typeof source.position !== 'undefined') Vec3.copy(out.position, source.position);
-        if (typeof source.direction !== 'undefined') Vec3.copy(out.direction, source.direction);
         if (typeof source.up !== 'undefined') Vec3.copy(out.up, source.up);
         if (typeof source.target !== 'undefined') Vec3.copy(out.target, source.target);
 
-        if (typeof source.near !== 'undefined') out.near = source.near;
-        if (typeof source.far !== 'undefined') out.far = source.far;
-        if (typeof source.fogNear !== 'undefined') out.fogNear = source.fogNear;
-        if (typeof source.fogFar !== 'undefined') out.fogFar = source.fogFar;
+        if (typeof source.radius !== 'undefined') out.radius = source.radius;
+        if (typeof source.fog !== 'undefined') out.fog = source.fog;
 
-        if (typeof source.fov !== 'undefined') out.fov = source.fov;
-        if (typeof source.zoom !== 'undefined') out.zoom = source.zoom;
+        return out;
     }
 }
 
-const _center = Vec3.zero();
 function updateOrtho(camera: Camera) {
-    const { viewport, state: { zoom, near, far }, viewOffset } = camera
+    const { viewport, zoom, near, far, viewOffset } = camera
 
     const fullLeft = -(viewport.width - viewport.x) / 2
     const fullRight = (viewport.width - viewport.x) / 2
@@ -250,7 +210,7 @@ function updateOrtho(camera: Camera) {
     let top = cy + dy
     let bottom = cy - dy
 
-    if (viewOffset && viewOffset.enabled) {
+    if (viewOffset.enabled) {
         const zoomW = zoom / (viewOffset.width / viewOffset.fullWidth)
         const zoomH = zoom / (viewOffset.height / viewOffset.fullHeight)
         const scaleW = (fullRight - fullLeft) / viewOffset.width
@@ -265,21 +225,20 @@ function updateOrtho(camera: Camera) {
     Mat4.ortho(camera.projection, left, right, top, bottom, near, far)
 
     // build view matrix
-    Vec3.add(_center, camera.position, camera.direction)
-    Mat4.lookAt(camera.view, camera.position, _center, camera.up)
+    Mat4.lookAt(camera.view, camera.position, camera.target, camera.up)
 }
 
 function updatePers(camera: Camera) {
     const aspect = camera.viewport.width / camera.viewport.height
 
-    const { state: { fov, near, far }, viewOffset } = camera
+    const { near, far, viewOffset } = camera
 
-    let top = near * Math.tan(0.5 * fov)
+    let top = near * Math.tan(0.5 * camera.state.fov)
     let height = 2 * top
     let width = aspect * height
     let left = -0.5 * width
 
-    if (viewOffset && viewOffset.enabled) {
+    if (viewOffset.enabled) {
         left += viewOffset.offsetX * width / viewOffset.fullWidth
         top -= viewOffset.offsetY * height / viewOffset.fullHeight
         width *= viewOffset.width / viewOffset.fullWidth
@@ -290,6 +249,33 @@ function updatePers(camera: Camera) {
     Mat4.perspective(camera.projection, left, left + width, top, top - height, near, far)
 
     // build view matrix
-    Vec3.add(_center, camera.position, camera.direction)
-    Mat4.lookAt(camera.view, camera.position, _center, camera.up)
+    Mat4.lookAt(camera.view, camera.position, camera.target, camera.up)
+}
+
+function updateClip(camera: Camera) {
+    const { radius, mode, fog } = camera.state
+
+    const cDist = Vec3.distance(camera.position, camera.target)
+    const bRadius = Math.max(1, radius)
+
+    let near = cDist - bRadius
+    let far = cDist + bRadius
+
+    const fogNearFactor = -(50 - fog) / 50
+    let fogNear = cDist - (bRadius * fogNearFactor)
+    let fogFar = cDist + bRadius
+
+    if (mode === 'perspective') {
+        // set at least to 5 to avoid slow sphere impostor rendering
+        near = Math.max(5, near)
+        far = Math.max(5, far)
+    } else {
+        near = Math.max(0, near)
+        far = Math.max(0, far)
+    }
+
+    camera.near = near;
+    camera.far = far;
+    camera.fogNear = fogNear;
+    camera.fogFar = fogFar;
 }

src/mol-canvas3d/camera/transition.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018 Mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2019 Mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  */
@@ -22,7 +22,7 @@ class CameraTransitionManager {
     private current = Camera.createDefaultSnapshot();
 
     apply(to: Partial<Camera.Snapshot>, durationMs: number = 0, transition?: CameraTransitionManager.TransitionFunc) {
-        if (durationMs <= 0 || to.mode !== this.camera.state.mode) {
+        if (durationMs <= 0 || (typeof to.mode !== 'undefined' && to.mode !== this.camera.state.mode)) {
             this.finish(to);
             return;
         }
@@ -68,33 +68,21 @@ class CameraTransitionManager {
 namespace CameraTransitionManager {
     export type TransitionFunc = (out: Camera.Snapshot, t: number, source: Camera.Snapshot, target: Camera.Snapshot) => void
 
+    const _rot = Quat.identity();
     export function defaultTransition(out: Camera.Snapshot, t: number, source: Camera.Snapshot, target: Camera.Snapshot): void {
         Camera.copySnapshot(out, target);
 
-        // Rotate direction
-        const rot = Quat.identity();
-        Quat.slerp(rot, rot, Quat.rotationTo(Quat.zero(), source.direction, target.direction), t);
-        Vec3.transformQuat(out.direction, source.direction, rot);
-
         // Rotate up
-        Quat.setIdentity(rot);
-        Quat.slerp(rot, rot, Quat.rotationTo(Quat.zero(), source.up, target.up), t);
-        Vec3.transformQuat(out.up, source.up, rot);
+        Quat.slerp(_rot, Quat.Identity, Quat.rotationTo(_rot, source.up, target.up), t);
+        Vec3.transformQuat(out.up, source.up, _rot);
 
-        // Lerp target
+        // Lerp target, position & radius
         Vec3.lerp(out.target, source.target, target.target, t);
+        Vec3.lerp(out.position, source.position, target.position, t);
+        out.radius = lerp(source.radius, target.radius, t);
 
-        // Update position
-        const dist = -lerp(Vec3.distance(source.position, source.target), Vec3.distance(target.position, target.target), t);
-        Vec3.scale(out.position, out.direction, dist);
-        Vec3.add(out.position, out.position, out.target);
-
-        // Lerp other props
-        out.zoom = lerp(source.zoom, target.zoom, t);
+        // Lerp fov & fog
         out.fov = lerp(source.fov, target.fov, t);
-        out.near = lerp(source.near, target.near, t);
-        out.far = lerp(source.far, target.far, t);
-        out.fogNear = lerp(source.fogNear, target.fogNear, t);
-        out.fogFar = lerp(source.fogFar, target.fogFar, t);
+        out.fog = lerp(source.fog, target.fog, t);
     }
 }

src/mol-canvas3d/camera/util.ts

@@ -4,7 +4,7 @@
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 
-import { Mat4, Vec3, Vec4, EPSILON } from '../../mol-math/linear-algebra'
+import { Mat4, Vec3, Vec4 } from '../../mol-math/linear-algebra'
 
 export { Viewport }
 
@@ -55,31 +55,6 @@ namespace Viewport {
 
 //
 
-const tmpVec3 = Vec3()
-
-/** Modifies the direction & up vectors in place, both are normalized */
-export function cameraLookAt(position: Vec3, up: Vec3, direction: Vec3, target: Vec3) {
-    Vec3.sub(tmpVec3, target, position)
-    Vec3.normalize(tmpVec3, tmpVec3)
-
-    if (!Vec3.isZero(tmpVec3)) {
-        // change direction vector to look at target
-        const d = Vec3.dot(tmpVec3, up)
-        if (Math.abs(d - 1) < EPSILON.Value) { // parallel
-            Vec3.scale(up, direction, -1)
-        } else if (Math.abs(d + 1) < EPSILON.Value) { // anti parallel
-            Vec3.copy(up, direction)
-        }
-        Vec3.copy(direction, tmpVec3)
-
-        // normalize up vector
-        Vec3.cross(tmpVec3, direction, up)
-        Vec3.normalize(tmpVec3, tmpVec3)
-        Vec3.cross(up, tmpVec3, direction)
-        Vec3.normalize(up, up)
-    }
-}
-
 const NEAR_RANGE = 0
 const FAR_RANGE = 1
 

src/mol-canvas3d/canvas3d.ts

@@ -17,7 +17,7 @@ import { Representation } from '../mol-repr/representation';
 import Scene from '../mol-gl/scene';
 import { GraphicsRenderVariant } from '../mol-gl/webgl/render-item';
 import { PickingId } from '../mol-geo/geometry/picking';
-import { MarkerAction } from '../mol-geo/geometry/marker-data';
+import { MarkerAction } from '../mol-util/marker-action';
 import { Loci, EmptyLoci, isEmptyLoci } from '../mol-model/loci';
 import { Camera } from './camera';
 import { ParamDefinition as PD } from '../mol-util/param-definition';
@@ -31,14 +31,13 @@ import { PixelData } from '../mol-util/image';
 import { readTexture } from '../mol-gl/compute/util';
 import { DrawPass } from './passes/draw';
 import { PickPass } from './passes/pick';
+import { Task } from '../mol-task';
+import { ImagePass, ImageProps } from './passes/image';
 
 export const Canvas3DParams = {
-    // TODO: FPS cap?
-    // maxFps: PD.Numeric(30),
     cameraMode: PD.Select('perspective', [['perspective', 'Perspective'], ['orthographic', 'Orthographic']]),
-    cameraClipDistance: PD.Numeric(0, { min: 0.0, max: 50.0, step: 0.1 }, { description: 'The distance between camera and scene at which to clip regardless of near clipping plane.' }),
-    clip: PD.Interval([1, 100], { min: 1, max: 100, step: 1 }),
-    fog: PD.Interval([50, 100], { min: 1, max: 100, step: 1 }),
+    cameraFog: PD.Numeric(50, { min: 1, max: 100, step: 1 }),
+    cameraResetDurationMs: PD.Numeric(250, { min: 0, max: 1000, step: 1 }, { description: 'The time it takes to reset the camera.' }),
 
     multiSample: PD.Group(MultiSampleParams),
     postprocessing: PD.Group(PostprocessingParams),
@@ -46,6 +45,7 @@ export const Canvas3DParams = {
     trackball: PD.Group(TrackballControlsParams),
     debug: PD.Group(DebugHelperParams)
 }
+export const DefaultCanvas3DParams = PD.getDefaultValues(Canvas3DParams);
 export type Canvas3DProps = PD.Values<typeof Canvas3DParams>
 
 export { Canvas3D }
@@ -53,8 +53,8 @@ export { Canvas3D }
 interface Canvas3D {
     readonly webgl: WebGLContext,
 
-    add: (repr: Representation.Any) => void
-    remove: (repr: Representation.Any) => void
+    add: (repr: Representation.Any) => Promise<void>
+    remove: (repr: Representation.Any) => Promise<void>
     update: (repr?: Representation.Any, keepBoundingSphere?: boolean) => void
     clear: () => void
 
@@ -66,6 +66,7 @@ interface Canvas3D {
     getLoci: (pickingId: PickingId) => Representation.Loci
 
     readonly didDraw: BehaviorSubject<now.Timestamp>
+    readonly reprCount: BehaviorSubject<number>
 
     handleResize: () => void
     /** Focuses camera on scene's bounding sphere, centered and zoomed. */
@@ -74,6 +75,7 @@ interface Canvas3D {
     downloadScreenshot: () => void
     getPixelData: (variant: GraphicsRenderVariant) => PixelData
     setProps: (props: Partial<Canvas3DProps>) => void
+    getImagePass: () => ImagePass
 
     /** Returns a copy of the current Canvas3D instance props */
     readonly props: Readonly<Canvas3DProps>
@@ -85,25 +87,27 @@ interface Canvas3D {
 }
 
 const requestAnimationFrame = typeof window !== 'undefined' ? window.requestAnimationFrame : (f: (time: number) => void) => setImmediate(()=>f(Date.now()))
+const DefaultRunTask = (task: Task<unknown>) => task.run()
 
 namespace Canvas3D {
-    export interface HighlightEvent { current: Representation.Loci, prev: Representation.Loci, modifiers?: ModifiersKeys }
+    export interface HoverEvent { current: Representation.Loci, buttons: ButtonsType, modifiers: ModifiersKeys }
     export interface ClickEvent { current: Representation.Loci, buttons: ButtonsType, modifiers: ModifiersKeys }
 
-    export function fromCanvas(canvas: HTMLCanvasElement, props: Partial<Canvas3DProps> = {}) {
+    export function fromCanvas(canvas: HTMLCanvasElement, props: Partial<Canvas3DProps> = {}, runTask = DefaultRunTask) {
         const gl = getGLContext(canvas, {
-            alpha: false,
+            alpha: true,
             antialias: true,
             depth: true,
-            preserveDrawingBuffer: true
+            preserveDrawingBuffer: true,
+            premultipliedAlpha: false,
         })
         if (gl === null) throw new Error('Could not create a WebGL rendering context')
         const input = InputObserver.fromElement(canvas)
-        return Canvas3D.create(gl, input, props)
+        return Canvas3D.create(gl, input, props, runTask)
     }
 
-    export function create(gl: GLRenderingContext, input: InputObserver, props: Partial<Canvas3DProps> = {}): Canvas3D {
-        const p = { ...PD.getDefaultValues(Canvas3DParams), ...props }
+    export function create(gl: GLRenderingContext, input: InputObserver, props: Partial<Canvas3DProps> = {}, runTask = DefaultRunTask): Canvas3D {
+        const p = { ...DefaultCanvas3DParams, ...props }
 
         const reprRenderObjects = new Map<Representation.Any, Set<GraphicsRenderObject>>()
         const reprUpdatedSubscriptions = new Map<Representation.Any, Subscription>()
@@ -112,31 +116,31 @@ namespace Canvas3D {
         const startTime = now()
         const didDraw = new BehaviorSubject<now.Timestamp>(0 as now.Timestamp)
 
-        const camera = new Camera({
-            near: 0.1,
-            far: 10000,
-            position: Vec3.create(0, 0, 10),
-            mode: p.cameraMode
-        })
-
         const webgl = createContext(gl)
 
         let width = gl.drawingBufferWidth
         let height = gl.drawingBufferHeight
 
         const scene = Scene.create(webgl)
+
+        const camera = new Camera({
+            position: Vec3.create(0, 0, 100),
+            mode: p.cameraMode,
+            fog: p.cameraFog
+        })
+
         const controls = TrackballControls.create(input, camera, p.trackball)
-        const renderer = Renderer.create(webgl, camera, p.renderer)
+        const renderer = Renderer.create(webgl, p.renderer)
         const debugHelper = new BoundingSphereHelper(webgl, scene, p.debug);
         const interactionHelper = new Canvas3dInteractionHelper(identify, getLoci, input);
 
-        const drawPass = new DrawPass(webgl, renderer, scene, debugHelper)
-        const pickPass = new PickPass(webgl, renderer, scene, 0.5)
+        const drawPass = new DrawPass(webgl, renderer, scene, camera, debugHelper)
+        const pickPass = new PickPass(webgl, renderer, scene, camera, 0.5)
         const postprocessing = new PostprocessingPass(webgl, camera, drawPass, p.postprocessing)
         const multiSample = new MultiSamplePass(webgl, camera, drawPass, postprocessing, p.multiSample)
 
-        let isUpdating = false
         let drawPending = false
+        let cameraResetRequested = false
 
         function getLoci(pickingId: PickingId) {
             let loci: Loci = EmptyLoci
@@ -144,7 +148,9 @@ namespace Canvas3D {
             reprRenderObjects.forEach((_, _repr) => {
                 const _loci = _repr.getLoci(pickingId)
                 if (!isEmptyLoci(_loci)) {
-                    if (!isEmptyLoci(loci)) console.warn('found another loci')
+                    if (!isEmptyLoci(loci)) {
+                        console.warn('found another loci, this should not happen')
+                    }
                     loci = _loci
                     repr = _repr
                 }
@@ -168,46 +174,13 @@ namespace Canvas3D {
             }
         }
 
-        let currentNear = -1, currentFar = -1, currentFogNear = -1, currentFogFar = -1
-        function setClipping() {
-            const cDist = Vec3.distance(camera.state.position, camera.state.target)
-            const bRadius = Math.max(10, scene.boundingSphere.radius)
-
-            const nearFactor = (50 - p.clip[0]) / 50
-            const farFactor = -(50 - p.clip[1]) / 50
-            let near = cDist - (bRadius * nearFactor)
-            let far = cDist + (bRadius * farFactor)
-
-            const fogNearFactor = (50 - p.fog[0]) / 50
-            const fogFarFactor = -(50 - p.fog[1]) / 50
-            let fogNear = cDist - (bRadius * fogNearFactor)
-            let fogFar = cDist + (bRadius * fogFarFactor)
-
-            if (camera.state.mode === 'perspective') {
-                near = Math.max(1, p.cameraClipDistance, near)
-                far = Math.max(1, far)
-                fogNear = Math.max(1, fogNear)
-                fogFar = Math.max(1, fogFar)
-            } else if (camera.state.mode === 'orthographic') {
-                if (p.cameraClipDistance > 0) {
-                    near = Math.max(p.cameraClipDistance, near)
-                }
-            }
-
-            if (near !== currentNear || far !== currentFar || fogNear !== currentFogNear || fogFar !== currentFogFar) {
-                camera.setState({ near, far, fogNear, fogFar })
-                currentNear = near, currentFar = far, currentFogNear = fogNear, currentFogFar = fogFar
-            }
-        }
-
         function render(variant: 'pick' | 'draw', force: boolean) {
-            if (isUpdating) return false
+            if (scene.isCommiting) return false
 
             let didRender = false
-            controls.update(currentTime);
-            // TODO: is this a good fix? Also, setClipping does not work if the user has manually set a clipping plane.
-            if (!camera.transition.inTransition) setClipping();
-            const cameraChanged = camera.updateMatrices();
+            controls.update(currentTime)
+            Viewport.set(camera.viewport, 0, 0, width, height)
+            const cameraChanged = camera.update()
             multiSample.update(force || cameraChanged, currentTime)
 
             if (force || cameraChanged || multiSample.enabled) {
@@ -216,9 +189,9 @@ namespace Canvas3D {
                         pickPass.render()
                         break;
                     case 'draw':
-                        renderer.setViewport(0, 0, width, height);
+                        renderer.setViewport(0, 0, width, height)
                         if (multiSample.enabled) {
-                            multiSample.render()
+                            multiSample.render(true)
                         } else {
                             drawPass.render(!postprocessing.enabled)
                             if (postprocessing.enabled) postprocessing.render(true)
@@ -229,7 +202,7 @@ namespace Canvas3D {
                 didRender = true
             }
 
-            return didRender && cameraChanged;
+            return didRender;
         }
 
         let forceNextDraw = false;
@@ -261,26 +234,35 @@ namespace Canvas3D {
             return pickPass.identify(x, y)
         }
 
+        function commit(renderObjects?: readonly GraphicsRenderObject[]) {
+            scene.update(renderObjects, false)
+
+            return runTask(scene.commit()).then(() => {
+                if (cameraResetRequested && !scene.isCommiting) {
+                    camera.focus(scene.boundingSphere.center, scene.boundingSphere.radius)
+                    cameraResetRequested = false
+                }
+                if (debugHelper.isEnabled) debugHelper.update()
+                requestDraw(true)
+                reprCount.next(reprRenderObjects.size)
+            })
+        }
+
         function add(repr: Representation.Any) {
-            isUpdating = true
             const oldRO = reprRenderObjects.get(repr)
             const newRO = new Set<GraphicsRenderObject>()
             repr.renderObjects.forEach(o => newRO.add(o))
 
             if (oldRO) {
                 if (!SetUtils.areEqual(newRO, oldRO)) {
-                    for (const o of Array.from(newRO)) { if (!oldRO.has(o)) scene.add(o); }
+                    for (const o of Array.from(newRO)) { if (!oldRO.has(o)) scene.add(o) }
                     for (const o of Array.from(oldRO)) { if (!newRO.has(o)) scene.remove(o) }
                 }
             } else {
                 repr.renderObjects.forEach(o => scene.add(o))
             }
             reprRenderObjects.set(repr, newRO)
-            scene.update(repr.renderObjects, false)
-            if (debugHelper.isEnabled) debugHelper.update()
-            isUpdating = false
-            requestDraw(true)
-            reprCount.next(reprRenderObjects.size)
+            return commit(repr.renderObjects)
         }
 
         handleResize()
@@ -289,10 +271,10 @@ namespace Canvas3D {
             webgl,
 
             add: (repr: Representation.Any) => {
-                add(repr)
                 reprUpdatedSubscriptions.set(repr, repr.updated.subscribe(_ => {
                     if (!repr.state.syncManually) add(repr)
                 }))
+                return add(repr)
             },
             remove: (repr: Representation.Any) => {
                 const updatedSubscription = reprUpdatedSubscriptions.get(repr)
@@ -301,15 +283,11 @@ namespace Canvas3D {
                 }
                 const renderObjects = reprRenderObjects.get(repr)
                 if (renderObjects) {
-                    isUpdating = true
                     renderObjects.forEach(o => scene.remove(o))
                     reprRenderObjects.delete(repr)
-                    scene.update(void 0, false)
-                    if (debugHelper.isEnabled) debugHelper.update()
-                    isUpdating = false
-                    requestDraw(true)
-                    reprCount.next(reprRenderObjects.size)
+                    return commit()
                 }
+                return Promise.resolve()
             },
             update: (repr, keepSphere) => {
                 if (repr) {
@@ -323,6 +301,8 @@ namespace Canvas3D {
                 reprRenderObjects.clear()
                 scene.clear()
                 debugHelper.clear()
+                requestDraw(true)
+                reprCount.next(reprRenderObjects.size)
             },
 
             // draw,
@@ -334,8 +314,12 @@ namespace Canvas3D {
 
             handleResize,
             resetCamera: () => {
-                camera.focus(scene.boundingSphere.center, scene.boundingSphere.radius)
-                requestDraw(true);
+                if (scene.isCommiting) {
+                    cameraResetRequested = true
+                } else {
+                    camera.focus(scene.boundingSphere.center, scene.boundingSphere.radius, p.cameraResetDurationMs)
+                    requestDraw(true);
+                }
             },
             camera,
             downloadScreenshot: () => {
@@ -351,13 +335,15 @@ namespace Canvas3D {
                 }
             },
             didDraw,
+            reprCount,
             setProps: (props: Partial<Canvas3DProps>) => {
                 if (props.cameraMode !== undefined && props.cameraMode !== camera.state.mode) {
                     camera.setState({ mode: props.cameraMode })
                 }
-                if (props.cameraClipDistance !== undefined) p.cameraClipDistance = props.cameraClipDistance
-                if (props.clip !== undefined) p.clip = [props.clip[0], props.clip[1]]
-                if (props.fog !== undefined) p.fog = [props.fog[0], props.fog[1]]
+                if (props.cameraFog !== undefined && props.cameraFog !== camera.state.fog) {
+                    camera.setState({ fog: props.cameraFog })
+                }
+                if (props.cameraResetDurationMs !== undefined) p.cameraResetDurationMs = props.cameraResetDurationMs
 
                 if (props.postprocessing) postprocessing.setProps(props.postprocessing)
                 if (props.multiSample) multiSample.setProps(props.multiSample)
@@ -366,13 +352,15 @@ namespace Canvas3D {
                 if (props.debug) debugHelper.setProps(props.debug)
                 requestDraw(true)
             },
+            getImagePass: (props: Partial<ImageProps> = {}) => {
+                return new ImagePass(webgl, renderer, scene, camera, debugHelper, props)
+            },
 
             get props() {
                 return {
                     cameraMode: camera.state.mode,
-                    cameraClipDistance: p.cameraClipDistance,
-                    clip: p.clip,
-                    fog: p.fog,
+                    cameraFog: camera.state.fog,
+                    cameraResetDurationMs: p.cameraResetDurationMs,
 
                     postprocessing: { ...postprocessing.props },
                     multiSample: { ...multiSample.props },
@@ -396,7 +384,6 @@ namespace Canvas3D {
                 input.dispose()
                 controls.dispose()
                 renderer.dispose()
-                camera.dispose()
                 interactionHelper.dispose()
             }
         }

src/mol-canvas3d/controls/trackball.ts

@@ -9,26 +9,47 @@
  */
 
 import { Quat, Vec2, Vec3, EPSILON } from '../../mol-math/linear-algebra';
-import { cameraLookAt, Viewport } from '../camera/util';
-import InputObserver, { DragInput, WheelInput, ButtonsType, PinchInput } from '../../mol-util/input/input-observer';
-import { Object3D } from '../../mol-gl/object3d';
+import { Viewport } from '../camera/util';
+import InputObserver, { DragInput, WheelInput, PinchInput, ButtonsType, ModifiersKeys } from '../../mol-util/input/input-observer';
 import { ParamDefinition as PD } from '../../mol-util/param-definition';
+import { Camera } from '../camera';
+import { absMax } from '../../mol-math/misc';
+import { Binding } from '../../mol-util/binding';
+
+const B = ButtonsType
+const M = ModifiersKeys
+const Trigger = Binding.Trigger
+
+export const DefaultTrackballBindings = {
+    dragRotate: Binding([Trigger(B.Flag.Primary, M.create())], 'Rotate the 3D scene by dragging using ${triggers}'),
+    dragRotateZ: Binding([Trigger(B.Flag.Primary, M.create({ shift: true }))], 'Rotate the 3D scene around the z-axis by dragging using ${triggers}'),
+    dragPan: Binding([Trigger(B.Flag.Secondary, M.create()), Trigger(B.Flag.Primary, M.create({ control: true }))], 'Pan the 3D scene by dragging using ${triggers}'),
+    dragZoom: Binding.Empty,
+    dragFocus: Binding([Trigger(B.Flag.Forth, M.create())], 'Focus the 3D scene by dragging using ${triggers}'),
+    dragFocusZoom: Binding([Trigger(B.Flag.Auxilary, M.create())], 'Focus and zoom the 3D scene by dragging using ${triggers}'),
+
+    scrollZoom: Binding([Trigger(B.Flag.Auxilary, M.create())], 'Zoom the 3D scene by scrolling using ${triggers}'),
+    scrollFocus: Binding([Trigger(B.Flag.Auxilary, M.create({ shift: true }))], 'Focus the 3D scene by scrolling using ${triggers}'),
+    scrollFocusZoom: Binding.Empty,
+}
 
 export const TrackballControlsParams = {
     noScroll: PD.Boolean(true, { isHidden: true }),
 
-    rotateSpeed: PD.Numeric(5.0, { min: 0.1, max: 10, step: 0.1 }),
+    rotateSpeed: PD.Numeric(3.0, { min: 0.1, max: 10, step: 0.1 }),
     zoomSpeed: PD.Numeric(6.0, { min: 0.1, max: 10, step: 0.1 }),
     panSpeed: PD.Numeric(0.8, { min: 0.1, max: 5, step: 0.1 }),
 
-    spin: PD.Boolean(false),
+    spin: PD.Boolean(false, { description: 'Spin the 3D scene around the x-axis in view space' }),
     spinSpeed: PD.Numeric(1, { min: -100, max: 100, step: 1 }),
 
     staticMoving: PD.Boolean(true, { isHidden: true }),
     dynamicDampingFactor: PD.Numeric(0.2, {}, { isHidden: true }),
 
     minDistance: PD.Numeric(0.01, {}, { isHidden: true }),
-    maxDistance: PD.Numeric(1e150, {}, { isHidden: true })
+    maxDistance: PD.Numeric(1e150, {}, { isHidden: true }),
+
+    bindings: PD.Value(DefaultTrackballBindings, { isHidden: true })
 }
 export type TrackballControlsProps = PD.Values<typeof TrackballControlsParams>
 
@@ -44,11 +65,10 @@ interface TrackballControls {
     dispose: () => void
 }
 namespace TrackballControls {
-    export function create(input: InputObserver, object: Object3D & { target: Vec3 }, props: Partial<TrackballControlsProps> = {}): TrackballControls {
+    export function create(input: InputObserver, camera: Camera, props: Partial<TrackballControlsProps> = {}): TrackballControls {
         const p = { ...PD.getDefaultValues(TrackballControlsParams), ...props }
 
-        const viewport: Viewport = { x: 0, y: 0, width: 0, height: 0 }
-        const target: Vec3 = object.target
+        const viewport = Viewport()
 
         let disposed = false
 
@@ -60,91 +80,116 @@ namespace TrackballControls {
         let _isInteracting = false;
 
         // For internal use
-        const lastPosition = Vec3.zero()
+        const lastPosition = Vec3()
 
-        const _eye = Vec3.zero()
+        const _eye = Vec3()
 
-        const _movePrev = Vec2.zero()
-        const _moveCurr = Vec2.zero()
+        const _rotPrev = Vec2()
+        const _rotCurr = Vec2()
+        const _rotLastAxis = Vec3()
+        let _rotLastAngle = 0
 
-        const _lastAxis = Vec3.zero()
-        let _lastAngle = 0
+        const _zRotPrev = Vec2()
+        const _zRotCurr = Vec2()
+        let _zRotLastAngle = 0
 
-        const _zoomStart = Vec2.zero()
-        const _zoomEnd = Vec2.zero()
+        const _zoomStart = Vec2()
+        const _zoomEnd = Vec2()
 
-        const _panStart = Vec2.zero()
-        const _panEnd = Vec2.zero()
+        const _focusStart = Vec2()
+        const _focusEnd = Vec2()
+
+        const _panStart = Vec2()
+        const _panEnd = Vec2()
 
         // Initial values for reseting
-        const target0 = Vec3.clone(target)
-        const position0 = Vec3.clone(object.position)
-        const up0 = Vec3.clone(object.up)
+        const target0 = Vec3.clone(camera.target)
+        const position0 = Vec3.clone(camera.position)
+        const up0 = Vec3.clone(camera.up)
 
-        const mouseOnScreenVec2 = Vec2.zero()
+        const mouseOnScreenVec2 = Vec2()
         function getMouseOnScreen(pageX: number, pageY: number) {
-            Vec2.set(
+            return Vec2.set(
                 mouseOnScreenVec2,
                 (pageX - viewport.x) / viewport.width,
                 (pageY - viewport.y) / viewport.height
             );
-            return mouseOnScreenVec2;
         }
 
-        const mouseOnCircleVec2 = Vec2.zero()
+        const mouseOnCircleVec2 = Vec2()
         function getMouseOnCircle(pageX: number, pageY: number) {
-            Vec2.set(
+            return Vec2.set(
                 mouseOnCircleVec2,
-                ((pageX - viewport.width * 0.5 - viewport.x) / (viewport.width * 0.5)),
-                ((viewport.height + 2 * (viewport.y - pageY)) / viewport.width) // screen.width intentional
+                (pageX - viewport.width * 0.5 - viewport.x) / (viewport.width * 0.5),
+                (viewport.height + 2 * (viewport.y - pageY)) / viewport.width // screen.width intentional
             );
-            return mouseOnCircleVec2;
         }
 
-        const rotAxis = Vec3.zero()
-        const rotQuat = Quat.zero()
-        const rotEyeDir = Vec3.zero()
-        const rotObjUpDir = Vec3.zero()
-        const rotObjSideDir = Vec3.zero()
-        const rotMoveDir = Vec3.zero()
+        const rotAxis = Vec3()
+        const rotQuat = Quat()
+        const rotEyeDir = Vec3()
+        const rotObjUpDir = Vec3()
+        const rotObjSideDir = Vec3()
+        const rotMoveDir = Vec3()
 
         function rotateCamera() {
-            Vec3.set(rotMoveDir, _moveCurr[0] - _movePrev[0], _moveCurr[1] - _movePrev[1], 0);
-            let angle = Vec3.magnitude(rotMoveDir);
+            const dx = _rotCurr[0] - _rotPrev[0]
+            const dy = _rotCurr[1] - _rotPrev[1]
+            Vec3.set(rotMoveDir, dx, dy, 0);
+
+            const angle = Vec3.magnitude(rotMoveDir) * p.rotateSpeed;
 
             if (angle) {
-                Vec3.copy(_eye, object.position)
-                Vec3.sub(_eye, _eye, target)
+                Vec3.sub(_eye, camera.position, camera.target)
 
-                Vec3.normalize(rotEyeDir, Vec3.copy(rotEyeDir, _eye))
-                Vec3.normalize(rotObjUpDir, Vec3.copy(rotObjUpDir, object.up))
+                Vec3.normalize(rotEyeDir, _eye)
+                Vec3.normalize(rotObjUpDir, camera.up)
                 Vec3.normalize(rotObjSideDir, Vec3.cross(rotObjSideDir, rotObjUpDir, rotEyeDir))
 
-                Vec3.setMagnitude(rotObjUpDir, rotObjUpDir, _moveCurr[1] - _movePrev[1])
-                Vec3.setMagnitude(rotObjSideDir, rotObjSideDir, _moveCurr[0] - _movePrev[0])
-
-                Vec3.add(rotMoveDir, Vec3.copy(rotMoveDir, rotObjUpDir), rotObjSideDir)
+                Vec3.setMagnitude(rotObjUpDir, rotObjUpDir, dy)
+                Vec3.setMagnitude(rotObjSideDir, rotObjSideDir, dx)
 
+                Vec3.add(rotMoveDir, rotObjUpDir, rotObjSideDir)
                 Vec3.normalize(rotAxis, Vec3.cross(rotAxis, rotMoveDir, _eye))
-
-                angle *= p.rotateSpeed;
                 Quat.setAxisAngle(rotQuat, rotAxis, angle)
 
                 Vec3.transformQuat(_eye, _eye, rotQuat)
-                Vec3.transformQuat(object.up, object.up, rotQuat)
+                Vec3.transformQuat(camera.up, camera.up, rotQuat)
 
-                Vec3.copy(_lastAxis, rotAxis)
-                _lastAngle = angle;
-            } else if (!p.staticMoving && _lastAngle) {
-                _lastAngle *= Math.sqrt(1.0 - p.dynamicDampingFactor);
-                Vec3.sub(_eye, Vec3.copy(_eye, object.position), target)
-                Quat.setAxisAngle(rotQuat, _lastAxis, _lastAngle)
+                Vec3.copy(_rotLastAxis, rotAxis)
+                _rotLastAngle = angle;
+            } else if (!p.staticMoving && _rotLastAngle) {
+                _rotLastAngle *= Math.sqrt(1.0 - p.dynamicDampingFactor);
+                Vec3.sub(_eye, camera.position, camera.target)
+                Quat.setAxisAngle(rotQuat, _rotLastAxis, _rotLastAngle)
 
                 Vec3.transformQuat(_eye, _eye, rotQuat)
-                Vec3.transformQuat(object.up, object.up, rotQuat)
+                Vec3.transformQuat(camera.up, camera.up, rotQuat)
             }
 
-            Vec2.copy(_movePrev, _moveCurr)
+            Vec2.copy(_rotPrev, _rotCurr)
+        }
+
+        const zRotQuat = Quat()
+
+        function zRotateCamera() {
+            const dx = _zRotCurr[0] - _zRotPrev[0]
+            const dy = _zRotCurr[1] - _zRotPrev[1]
+            const angle = p.rotateSpeed * (-dx + dy) * -0.05
+
+            if (angle) {
+                Vec3.sub(_eye, camera.position, camera.target)
+                Quat.setAxisAngle(zRotQuat, _eye, angle)
+                Vec3.transformQuat(camera.up, camera.up, zRotQuat)
+                _zRotLastAngle = angle;
+            } else if (!p.staticMoving && _zRotLastAngle) {
+                _zRotLastAngle *= Math.sqrt(1.0 - p.dynamicDampingFactor);
+                Vec3.sub(_eye, camera.position, camera.target)
+                Quat.setAxisAngle(zRotQuat, _eye, _zRotLastAngle)
+                Vec3.transformQuat(camera.up, camera.up, zRotQuat)
+            }
+
+            Vec2.copy(_zRotPrev, _zRotCurr)
         }
 
         function zoomCamera() {
@@ -160,9 +205,23 @@ namespace TrackballControls {
             }
         }
 
-        const panMouseChange = Vec2.zero()
-        const panObjUp = Vec3.zero()
-        const panOffset = Vec3.zero()
+        function focusCamera() {
+            const factor = (_focusEnd[1] - _focusStart[1]) * p.zoomSpeed
+            if (factor !== 0.0) {
+                const radius = Math.max(1, camera.state.radius + 10 * factor)
+                camera.setState({ radius })
+            }
+
+            if (p.staticMoving) {
+                Vec2.copy(_focusStart, _focusEnd)
+            } else {
+                _focusStart[1] += (_focusEnd[1] - _focusStart[1]) * p.dynamicDampingFactor
+            }
+        }
+
+        const panMouseChange = Vec2()
+        const panObjUp = Vec3()
+        const panOffset = Vec3()
 
         function panCamera() {
             Vec2.sub(panMouseChange, Vec2.copy(panMouseChange, _panEnd), _panStart)
@@ -170,14 +229,14 @@ namespace TrackballControls {
             if (Vec2.squaredMagnitude(panMouseChange)) {
                 Vec2.scale(panMouseChange, panMouseChange, Vec3.magnitude(_eye) * p.panSpeed)
 
-                Vec3.cross(panOffset, Vec3.copy(panOffset, _eye), object.up)
+                Vec3.cross(panOffset, Vec3.copy(panOffset, _eye), camera.up)
                 Vec3.setMagnitude(panOffset, panOffset, panMouseChange[0])
 
-                Vec3.setMagnitude(panObjUp, object.up, panMouseChange[1])
+                Vec3.setMagnitude(panObjUp, camera.up, panMouseChange[1])
                 Vec3.add(panOffset, panOffset, panObjUp)
 
-                Vec3.add(object.position, object.position, panOffset)
-                Vec3.add(target, target, panOffset)
+                Vec3.add(camera.position, camera.position, panOffset)
+                Vec3.add(camera.target, camera.target, panOffset)
 
                 if (p.staticMoving) {
                     Vec2.copy(_panStart, _panEnd)
@@ -193,14 +252,16 @@ namespace TrackballControls {
         function checkDistances() {
             if (Vec3.squaredMagnitude(_eye) > p.maxDistance * p.maxDistance) {
                 Vec3.setMagnitude(_eye, _eye, p.maxDistance)
-                Vec3.add(object.position, target, _eye)
+                Vec3.add(camera.position, camera.target, _eye)
                 Vec2.copy(_zoomStart, _zoomEnd)
+                Vec2.copy(_focusStart, _focusEnd)
             }
 
             if (Vec3.squaredMagnitude(_eye) < p.minDistance * p.minDistance) {
                 Vec3.setMagnitude(_eye, _eye, p.minDistance)
-                Vec3.add(object.position, target, _eye)
+                Vec3.add(camera.position, camera.target, _eye)
                 Vec2.copy(_zoomStart, _zoomEnd)
+                Vec2.copy(_focusStart, _focusEnd)
             }
         }
 
@@ -210,20 +271,19 @@ namespace TrackballControls {
             if (lastUpdated === t) return;
             if (p.spin) spin(t - lastUpdated);
 
-            Vec3.sub(_eye, object.position, target)
+            Vec3.sub(_eye, camera.position, camera.target)
 
             rotateCamera()
+            zRotateCamera()
             zoomCamera()
+            focusCamera()
             panCamera()
 
-            Vec3.add(object.position, target, _eye)
-
+            Vec3.add(camera.position, camera.target, _eye)
             checkDistances()
 
-            cameraLookAt(object.position, object.up, object.direction, target)
-
-            if (Vec3.squaredDistance(lastPosition, object.position) > EPSILON.Value) {
-                Vec3.copy(lastPosition, object.position)
+            if (Vec3.squaredDistance(lastPosition, camera.position) > EPSILON) {
+                Vec3.copy(lastPosition, camera.position)
             }
 
             lastUpdated = t;
@@ -231,54 +291,82 @@ namespace TrackballControls {
 
         /** Reset object's vectors and the target vector to their initial values */
         function reset() {
-            Vec3.copy(target, target0)
-            Vec3.copy(object.position, position0)
-            Vec3.copy(object.up, up0)
+            Vec3.copy(camera.target, target0)
+            Vec3.copy(camera.position, position0)
+            Vec3.copy(camera.up, up0)
 
-            Vec3.sub(_eye, object.position, target)
-            cameraLookAt(object.position, object.up, object.direction, target)
-            Vec3.copy(lastPosition, object.position)
+            Vec3.sub(_eye, camera.position, camera.target)
+            Vec3.copy(lastPosition, camera.position)
         }
 
         // listeners
 
-        function onDrag({ pageX, pageY, buttons, isStart }: DragInput) {
+        function onDrag({ pageX, pageY, buttons, modifiers, isStart }: DragInput) {
             _isInteracting = true;
 
+            const dragRotate = Binding.match(p.bindings.dragRotate, buttons, modifiers)
+            const dragRotateZ = Binding.match(p.bindings.dragRotateZ, buttons, modifiers)
+            const dragPan = Binding.match(p.bindings.dragPan, buttons, modifiers)
+            const dragZoom = Binding.match(p.bindings.dragZoom, buttons, modifiers)
+            const dragFocus = Binding.match(p.bindings.dragFocus, buttons, modifiers)
+            const dragFocusZoom = Binding.match(p.bindings.dragFocusZoom, buttons, modifiers)
+
+            getMouseOnCircle(pageX, pageY)
+            getMouseOnScreen(pageX, pageY)
+
             if (isStart) {
-                if (buttons === ButtonsType.Flag.Primary) {
-                    Vec2.copy(_moveCurr, getMouseOnCircle(pageX, pageY))
-                    Vec2.copy(_movePrev, _moveCurr)
-                } else if (buttons === ButtonsType.Flag.Auxilary) {
-                    Vec2.copy(_zoomStart, getMouseOnScreen(pageX, pageY))
+                if (dragRotate) {
+                    Vec2.copy(_rotCurr, mouseOnCircleVec2)
+                    Vec2.copy(_rotPrev, _rotCurr)
+                }
+                if (dragRotateZ) {
+                    Vec2.copy(_zRotCurr, mouseOnCircleVec2)
+                    Vec2.copy(_zRotPrev, _zRotCurr)
+                }
+                if (dragZoom || dragFocusZoom) {
+                    Vec2.copy(_zoomStart, mouseOnScreenVec2)
                     Vec2.copy(_zoomEnd, _zoomStart)
-                } else if (buttons === ButtonsType.Flag.Secondary) {
-                    Vec2.copy(_panStart, getMouseOnScreen(pageX, pageY))
+                }
+                if (dragFocus) {
+                    Vec2.copy(_focusStart, mouseOnScreenVec2)
+                    Vec2.copy(_focusEnd, _focusStart)
+                }
+                if (dragPan) {
+                    Vec2.copy(_panStart, mouseOnScreenVec2)
                     Vec2.copy(_panEnd, _panStart)
                 }
             }
 
-            if (buttons === ButtonsType.Flag.Primary) {
-                Vec2.copy(_movePrev, _moveCurr)
-                Vec2.copy(_moveCurr, getMouseOnCircle(pageX, pageY))
-            } else if (buttons === ButtonsType.Flag.Auxilary) {
-                Vec2.copy(_zoomEnd, getMouseOnScreen(pageX, pageY))
-            } else if (buttons === ButtonsType.Flag.Secondary) {
-                Vec2.copy(_panEnd, getMouseOnScreen(pageX, pageY))
+            if (dragRotate) Vec2.copy(_rotCurr, mouseOnCircleVec2)
+            if (dragRotateZ) Vec2.copy(_zRotCurr, mouseOnCircleVec2)
+            if (dragZoom || dragFocusZoom) Vec2.copy(_zoomEnd, mouseOnScreenVec2)
+            if (dragFocus) Vec2.copy(_focusEnd, mouseOnScreenVec2)
+            if (dragFocusZoom) {
+                const dist = Vec3.distance(camera.state.position, camera.state.target);
+                camera.setState({ radius: dist / 5 })
             }
+            if (dragPan) Vec2.copy(_panEnd, mouseOnScreenVec2)
         }
 
         function onInteractionEnd() {
             _isInteracting = false;
         }
 
-        function onWheel({ dy }: WheelInput) {
-            _zoomStart[1] -= dy * 0.0001
+        function onWheel({ dx, dy, dz, buttons, modifiers }: WheelInput) {
+            const delta = absMax(dx, dy, dz)
+            if (Binding.match(p.bindings.scrollZoom, buttons, modifiers)) {
+                _zoomEnd[1] += delta * 0.0001
+            }
+            if (Binding.match(p.bindings.scrollFocus, buttons, modifiers)) {
+                _focusEnd[1] += delta * 0.0001
+            }
         }
 
-        function onPinch({ fraction }: PinchInput) {
-            _isInteracting = true;
-            _zoomStart[1] -= (fraction - 1) * 0.1
+        function onPinch({ fraction, buttons, modifiers }: PinchInput) {
+            if (Binding.match(p.bindings.scrollZoom, buttons, modifiers)) {
+                _isInteracting = true;
+                _zoomEnd[1] += (fraction - 1) * 0.1
+            }
         }
 
         function dispose() {
@@ -295,7 +383,7 @@ namespace TrackballControls {
         function spin(deltaT: number) {
             const frameSpeed = (p.spinSpeed || 0) / 1000;
             _spinSpeed[0] = 60 * Math.min(Math.abs(deltaT), 1000 / 8) / 1000 * frameSpeed;
-            if (!_isInteracting) Vec2.add(_moveCurr, _movePrev, _spinSpeed);
+            if (!_isInteracting) Vec2.add(_rotCurr, _rotPrev, _spinSpeed);
         }
 
         // force an update at start

src/mol-canvas3d/helper/bounding-sphere-helper.ts

@@ -13,7 +13,7 @@ import Scene from '../../mol-gl/scene';
 import { WebGLContext } from '../../mol-gl/webgl/context';
 import { Sphere3D } from '../../mol-math/geometry';
 import { Color } from '../../mol-util/color';
-import { ColorNames } from '../../mol-util/color/tables';
+import { ColorNames } from '../../mol-util/color/names';
 import { TransformData } from '../../mol-geo/geometry/transform-data';
 import { sphereVertexCount } from '../../mol-geo/primitive/sphere';
 import { ValueCell } from '../../mol-util';
@@ -81,7 +81,8 @@ export class BoundingSphereHelper {
             }
         })
 
-        this.scene.update(void 0, false);
+        this.scene.update(void 0, false)
+        this.scene.syncCommit()
     }
 
     syncVisibility() {

src/mol-canvas3d/helper/interaction-events.ts

@@ -11,13 +11,15 @@ import InputObserver, { ModifiersKeys, ButtonsType } from '../../mol-util/input/
 import { RxEventHelper } from '../../mol-util/rx-event-helper';
 
 type Canvas3D = import('../canvas3d').Canvas3D
+type HoverEvent = import('../canvas3d').Canvas3D.HoverEvent
+type ClickEvent = import('../canvas3d').Canvas3D.ClickEvent
 
 export class Canvas3dInteractionHelper {
     private ev = RxEventHelper.create();
 
     readonly events = {
-        highlight: this.ev<import('../canvas3d').Canvas3D.HighlightEvent>(),
-        click: this.ev<import('../canvas3d').Canvas3D.ClickEvent>(),
+        hover: this.ev<HoverEvent>(),
+        click: this.ev<ClickEvent>(),
     };
 
     private cX = -1;
@@ -52,14 +54,14 @@ export class Canvas3dInteractionHelper {
             return;
         }
 
-        // only highlight the latest
         if (!this.inside || this.currentIdentifyT !== t) {
             return;
         }
 
         const loci = this.getLoci(this.id);
+        // only broadcast the latest hover
         if (!Representation.Loci.areEqual(this.prevLoci, loci)) {
-            this.events.highlight.next({ current: loci, prev: this.prevLoci, modifiers: this.modifiers });
+            this.events.hover.next({ current: loci, buttons: this.buttons, modifiers: this.modifiers });
             this.prevLoci = loci;
         }
     }
@@ -75,14 +77,14 @@ export class Canvas3dInteractionHelper {
     leave() {
         this.inside = false;
         if (this.prevLoci.loci !== EmptyLoci) {
-            const prev = this.prevLoci;
             this.prevLoci = Representation.Loci.Empty;
-            this.events.highlight.next({ current: this.prevLoci, prev });
+            this.events.hover.next({ current: this.prevLoci, buttons: this.buttons, modifiers: this.modifiers });
         }
     }
 
-    move(x: number, y: number, modifiers: ModifiersKeys) {
+    move(x: number, y: number, buttons: ButtonsType, modifiers: ModifiersKeys) {
         this.inside = true;
+        this.buttons = buttons;
         this.modifiers = modifiers;
         this.cX = x;
         this.cY = y;
@@ -99,7 +101,7 @@ export class Canvas3dInteractionHelper {
     modify(modifiers: ModifiersKeys) {
         if (this.prevLoci.loci === EmptyLoci || ModifiersKeys.areEqual(modifiers, this.modifiers)) return;
         this.modifiers = modifiers;
-        this.events.highlight.next({ current: this.prevLoci, prev: this.prevLoci, modifiers: this.modifiers });
+        this.events.hover.next({ current: this.prevLoci, buttons: this.buttons, modifiers: this.modifiers });
     }
 
     dispose() {
@@ -108,8 +110,8 @@ export class Canvas3dInteractionHelper {
 
     constructor(private canvasIdentify: Canvas3D['identify'], private getLoci: Canvas3D['getLoci'], input: InputObserver, private maxFps: number = 15) {
         input.move.subscribe(({x, y, inside, buttons, modifiers }) => {
-            if (!inside || buttons) { return; }
-            this.move(x, y, modifiers);
+            if (!inside) return;
+            this.move(x, y, buttons, modifiers);
         });
 
         input.leave.subscribe(() => {

src/mol-canvas3d/passes/draw.ts

@@ -10,6 +10,7 @@ import Renderer from '../../mol-gl/renderer';
 import Scene from '../../mol-gl/scene';
 import { BoundingSphereHelper } from '../helper/bounding-sphere-helper';
 import { createTexture, Texture } from '../../mol-gl/webgl/texture';
+import { Camera } from '../camera';
 
 export class DrawPass {
     colorTarget: RenderTarget
@@ -18,11 +19,11 @@ export class DrawPass {
 
     private depthTarget: RenderTarget | null
 
-    constructor(private webgl: WebGLContext, private renderer: Renderer, private scene: Scene, private debugHelper: BoundingSphereHelper) {
+    constructor(private webgl: WebGLContext, private renderer: Renderer, private scene: Scene, private camera: Camera, private debugHelper: BoundingSphereHelper) {
         const { gl, extensions } = webgl
         const width = gl.drawingBufferWidth
         const height = gl.drawingBufferHeight
-        this.colorTarget = createRenderTarget(webgl, gl.drawingBufferWidth, gl.drawingBufferHeight)
+        this.colorTarget = createRenderTarget(webgl, width, height)
         this.packedDepth = !extensions.depthTexture
         this.depthTarget = this.packedDepth ? createRenderTarget(webgl, width, height) : null
         this.depthTexture = this.depthTarget ? this.depthTarget.texture : createTexture(webgl, 'image-depth', 'depth', 'ushort', 'nearest')
@@ -42,29 +43,28 @@ export class DrawPass {
     }
 
     render(toDrawingBuffer: boolean) {
-        const { webgl, renderer, scene, debugHelper, colorTarget, depthTarget } = this
-        const { gl } = webgl
+        const { webgl, renderer, scene, camera, debugHelper, colorTarget, depthTarget } = this
         if (toDrawingBuffer) {
             webgl.unbindFramebuffer()
-            gl.viewport(0, 0, gl.drawingBufferWidth, gl.drawingBufferHeight)
         } else {
             colorTarget.bind()
         }
-        renderer.setViewport(0, 0, gl.drawingBufferWidth, gl.drawingBufferHeight)
-        renderer.render(scene, 'color', true)
+
+        renderer.setViewport(0, 0, colorTarget.width, colorTarget.height)
+        renderer.render(scene, camera, 'color', true)
         if (debugHelper.isEnabled) {
             debugHelper.syncVisibility()
-            renderer.render(debugHelper.scene, 'color', false)
+            renderer.render(debugHelper.scene, camera, 'color', false)
         }
 
         // do a depth pass if not rendering to drawing buffer and
         // extensions.depthTexture is unsupported (i.e. depthTarget is set)
         if (!toDrawingBuffer && depthTarget) {
             depthTarget.bind()
-            renderer.render(scene, 'depth', true)
+            renderer.render(scene, camera, 'depth', true)
             if (debugHelper.isEnabled) {
                 debugHelper.syncVisibility()
-                renderer.render(debugHelper.scene, 'depth', false)
+                renderer.render(debugHelper.scene, camera, 'depth', false)
             }
         }
     }

src/mol-canvas3d/passes/image.ts

@@ -0,0 +1,91 @@
+/**
+ * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { WebGLContext } from '../../mol-gl/webgl/context';
+import { RenderTarget } from '../../mol-gl/webgl/render-target';
+import Renderer from '../../mol-gl/renderer';
+import Scene from '../../mol-gl/scene';
+import { BoundingSphereHelper } from '../helper/bounding-sphere-helper';
+import { ParamDefinition as PD } from '../../mol-util/param-definition';
+import { DrawPass } from './draw'
+import { PostprocessingPass, PostprocessingParams } from './postprocessing'
+import { MultiSamplePass, MultiSampleParams } from './multi-sample'
+import { Camera } from '../camera';
+import { Viewport } from '../camera/util';
+
+export const ImageParams = {
+    multiSample: PD.Group(MultiSampleParams),
+    postprocessing: PD.Group(PostprocessingParams),
+}
+export type ImageProps = PD.Values<typeof ImageParams>
+
+export class ImagePass {
+    private _width = 1024
+    private _height = 768
+    private _camera = new Camera()
+
+    private _colorTarget: RenderTarget
+    get colorTarget() { return this._colorTarget }
+
+    readonly drawPass: DrawPass
+    private readonly postprocessing: PostprocessingPass
+    private readonly multiSample: MultiSamplePass
+
+    get width() { return this._width }
+    get height() { return this._height }
+
+    constructor(webgl: WebGLContext, private renderer: Renderer, scene: Scene, private camera: Camera, debugHelper: BoundingSphereHelper, props: Partial<ImageProps>) {
+        const p = { ...PD.getDefaultValues(ImageParams), ...props }
+
+        this.drawPass = new DrawPass(webgl, renderer, scene, this._camera, debugHelper)
+        this.postprocessing = new PostprocessingPass(webgl, this._camera, this.drawPass, p.postprocessing)
+        this.multiSample = new MultiSamplePass(webgl, this._camera, this.drawPass, this.postprocessing, p.multiSample)
+
+        this.setSize(this._width, this._height)
+    }
+
+    setSize(width: number, height: number) {
+        this._width = width
+        this._height = height
+
+        this.drawPass.setSize(width, height)
+        this.postprocessing.setSize(width, height)
+        this.multiSample.setSize(width, height)
+    }
+
+    setProps(props: Partial<ImageProps> = {}) {
+        if (props.postprocessing) this.postprocessing.setProps(props.postprocessing)
+        if (props.multiSample) this.multiSample.setProps(props.multiSample)
+    }
+
+    render() {
+        Camera.copySnapshot(this._camera.state, this.camera.state)
+        Viewport.set(this._camera.viewport, 0, 0, this._width, this._height)
+        this._camera.update()
+
+        this.renderer.setViewport(0, 0, this._width, this._height);
+
+        if (this.multiSample.enabled) {
+            this.multiSample.render(false)
+            this._colorTarget = this.multiSample.colorTarget
+        } else {
+            this.drawPass.render(false)
+            if (this.postprocessing.enabled) {
+                this.postprocessing.render(false)
+                this._colorTarget = this.postprocessing.target
+            } else {
+                this._colorTarget = this.drawPass.colorTarget
+            }
+        }
+    }
+
+    getImageData(width: number, height: number) {
+        this.setSize(width, height)
+        this.render()
+        const pd = this.colorTarget.getPixelData()
+        return new ImageData(new Uint8ClampedArray(pd.array), pd.width, pd.height)
+    }
+}

src/mol-canvas3d/passes/multi-sample.ts

@@ -54,6 +54,7 @@ export type MultiSampleProps = PD.Values<typeof MultiSampleParams>
 
 export class MultiSamplePass {
     props: MultiSampleProps
+    colorTarget: RenderTarget
 
     private composeTarget: RenderTarget
     private holdTarget: RenderTarget
@@ -65,6 +66,7 @@ export class MultiSamplePass {
 
     constructor(private webgl: WebGLContext, private camera: Camera, private drawPass: DrawPass, private postprocessing: PostprocessingPass, props: Partial<MultiSampleProps>) {
         const { gl } = webgl
+        this.colorTarget = createRenderTarget(webgl, gl.drawingBufferWidth, gl.drawingBufferHeight)
         this.composeTarget = createRenderTarget(webgl, gl.drawingBufferWidth, gl.drawingBufferHeight)
         this.holdTarget = createRenderTarget(webgl, gl.drawingBufferWidth, gl.drawingBufferHeight)
         this.compose = getComposeRenderable(webgl, drawPass.colorTarget.texture)
@@ -92,6 +94,7 @@ export class MultiSamplePass {
     }
 
     setSize(width: number, height: number) {
+        this.colorTarget.setSize(width, height)
         this.composeTarget.setSize(width, height)
         this.holdTarget.setSize(width, height)
         ValueCell.update(this.compose.values.uTexSize, Vec2.set(this.compose.values.uTexSize.ref.value, width, height))
@@ -102,15 +105,15 @@ export class MultiSamplePass {
         if (props.sampleLevel !== undefined) this.props.sampleLevel = props.sampleLevel
     }
 
-    render() {
+    render(toDrawingBuffer: boolean) {
         if (this.props.mode === 'temporal') {
-            this.renderTemporalMultiSample()
+            this.renderTemporalMultiSample(toDrawingBuffer)
         } else {
-            this.renderMultiSample()
+            this.renderMultiSample(toDrawingBuffer)
         }
     }
 
-    private renderMultiSample() {
+    private renderMultiSample(toDrawingBuffer: boolean) {
         const { camera, compose, composeTarget, drawPass, postprocessing, webgl } = this
         const { gl, state } = webgl
 
@@ -135,7 +138,7 @@ export class MultiSamplePass {
         for (let i = 0; i < offsetList.length; ++i) {
             const offset = offsetList[i]
             Camera.setViewOffset(camera.viewOffset, width, height, offset[0], offset[1], width, height)
-            camera.updateMatrices()
+            camera.update()
 
             // the theory is that equal weights for each sample lead to an accumulation of rounding
             // errors. The following equation varies the sampleWeight per sample so that it is uniformly
@@ -168,16 +171,20 @@ export class MultiSamplePass {
         ValueCell.update(compose.values.tColor, composeTarget.texture)
         compose.update()
 
-        webgl.unbindFramebuffer()
+        if (toDrawingBuffer) {
+            webgl.unbindFramebuffer()
+        } else {
+            this.colorTarget.bind()
+        }
         gl.viewport(0, 0, width, height)
         state.disable(gl.BLEND)
         compose.render()
 
         camera.viewOffset.enabled = false
-        camera.updateMatrices()
+        camera.update()
     }
 
-    private renderTemporalMultiSample() {
+    private renderTemporalMultiSample(toDrawingBuffer: boolean) {
         const { camera, compose, composeTarget, holdTarget, postprocessing, drawPass, webgl } = this
         const { gl, state } = webgl
 
@@ -223,7 +230,7 @@ export class MultiSamplePass {
         for (let i = 0; i < numSamplesPerFrame; ++i) {
             const offset = offsetList[this.sampleIndex]
             Camera.setViewOffset(camera.viewOffset, width, height, offset[0], offset[1], width, height)
-            camera.updateMatrices()
+            camera.update()
 
             // render scene and optionally postprocess
             drawPass.render(false)
@@ -252,7 +259,11 @@ export class MultiSamplePass {
             ValueCell.update(compose.values.uWeight, 1.0)
             ValueCell.update(compose.values.tColor, composeTarget.texture)
             compose.update()
-            webgl.unbindFramebuffer()
+            if (toDrawingBuffer) {
+                webgl.unbindFramebuffer()
+            } else {
+                this.colorTarget.bind()
+            }
             gl.viewport(0, 0, width, height)
             state.disable(gl.BLEND)
             compose.render()
@@ -261,7 +272,11 @@ export class MultiSamplePass {
             ValueCell.update(compose.values.uWeight, 1.0 - accumulationWeight)
             ValueCell.update(compose.values.tColor, holdTarget.texture)
             compose.update()
-            webgl.unbindFramebuffer()
+            if (toDrawingBuffer) {
+                webgl.unbindFramebuffer()
+            } else {
+                this.colorTarget.bind()
+            }
             gl.viewport(0, 0, width, height)
             if (accumulationWeight === 0) state.disable(gl.BLEND)
             else state.enable(gl.BLEND)
@@ -269,7 +284,7 @@ export class MultiSamplePass {
         }
 
         camera.viewOffset.enabled = false
-        camera.updateMatrices()
+        camera.update()
         if (this.sampleIndex >= offsetList.length) this.sampleIndex = -1
     }
 }

src/mol-canvas3d/passes/pick.ts

@@ -10,20 +10,24 @@ import Renderer from '../../mol-gl/renderer';
 import Scene from '../../mol-gl/scene';
 import { PickingId } from '../../mol-geo/geometry/picking';
 import { decodeFloatRGB } from '../../mol-util/float-packing';
-
-const readBuffer = new Uint8Array(4)
+import { Camera } from '../camera';
 
 export class PickPass {
     pickDirty = true
+
     objectPickTarget: RenderTarget
     instancePickTarget: RenderTarget
     groupPickTarget: RenderTarget
 
+    private objectBuffer: Uint8Array
+    private instanceBuffer: Uint8Array
+    private groupBuffer: Uint8Array
+
     private pickScale: number
     private pickWidth: number
     private pickHeight: number
 
-    constructor(private webgl: WebGLContext, private renderer: Renderer, private scene: Scene, private pickBaseScale: number) {
+    constructor(private webgl: WebGLContext, private renderer: Renderer, private scene: Scene, private camera: Camera, private pickBaseScale: number) {
         const { gl } = webgl
         const width = gl.drawingBufferWidth
         const height = gl.drawingBufferHeight
@@ -31,35 +35,73 @@ export class PickPass {
         this.pickScale = pickBaseScale / webgl.pixelRatio
         this.pickWidth = Math.round(width * this.pickScale)
         this.pickHeight = Math.round(height * this.pickScale)
+
         this.objectPickTarget = createRenderTarget(webgl, this.pickWidth, this.pickHeight)
         this.instancePickTarget = createRenderTarget(webgl, this.pickWidth, this.pickHeight)
         this.groupPickTarget = createRenderTarget(webgl, this.pickWidth, this.pickHeight)
+
+        this.setupBuffers()
+    }
+
+    private setupBuffers() {
+        const bufferSize = this.pickWidth * this.pickHeight * 4
+        if (!this.objectBuffer || this.objectBuffer.length !== bufferSize) {
+            this.objectBuffer = new Uint8Array(bufferSize)
+            this.instanceBuffer = new Uint8Array(bufferSize)
+            this.groupBuffer = new Uint8Array(bufferSize)
+        }
     }
 
     setSize(width: number, height: number) {
         this.pickScale = this.pickBaseScale / this.webgl.pixelRatio
         this.pickWidth = Math.round(width * this.pickScale)
         this.pickHeight = Math.round(height * this.pickScale)
+
         this.objectPickTarget.setSize(this.pickWidth, this.pickHeight)
         this.instancePickTarget.setSize(this.pickWidth, this.pickHeight)
         this.groupPickTarget.setSize(this.pickWidth, this.pickHeight)
+
+        this.setupBuffers()
     }
 
     render() {
-        const { renderer, scene } = this
+        const { renderer, scene, camera } = this
         renderer.setViewport(0, 0, this.pickWidth, this.pickHeight);
         this.objectPickTarget.bind();
-        renderer.render(scene, 'pickObject', true);
+        renderer.render(scene, camera, 'pickObject', true);
         this.instancePickTarget.bind();
-        renderer.render(scene, 'pickInstance', true);
+        renderer.render(scene, camera, 'pickInstance', true);
         this.groupPickTarget.bind();
-        renderer.render(scene, 'pickGroup', true);
+        renderer.render(scene, camera, 'pickGroup', true);
+
+        this.pickDirty = false
+    }
+
+    private syncBuffers() {
+        const { webgl } = this
+
+        this.objectPickTarget.bind()
+        webgl.readPixels(0, 0, this.pickWidth, this.pickHeight, this.objectBuffer)
+
+        this.instancePickTarget.bind()
+        webgl.readPixels(0, 0, this.pickWidth, this.pickHeight, this.instanceBuffer)
+
+        this.groupPickTarget.bind()
+        webgl.readPixels(0, 0, this.pickWidth, this.pickHeight, this.groupBuffer)
+    }
+
+    private getId(x: number, y: number, buffer: Uint8Array) {
+        const idx = (y * this.pickWidth + x) * 4
+        return decodeFloatRGB(buffer[idx], buffer[idx + 1], buffer[idx + 2])
     }
 
     identify(x: number, y: number): PickingId | undefined {
         const { webgl, pickScale } = this
         const { gl } = webgl
-        if (this.pickDirty) this.render()
+        if (this.pickDirty) {
+            this.render()
+            this.syncBuffers()
+        }
 
         x *= webgl.pixelRatio
         y *= webgl.pixelRatio
@@ -68,19 +110,13 @@ export class PickPass {
         const xp = Math.round(x * pickScale)
         const yp = Math.round(y * pickScale)
 
-        this.objectPickTarget.bind()
-        webgl.readPixels(xp, yp, 1, 1, readBuffer)
-        const objectId = decodeFloatRGB(readBuffer[0], readBuffer[1], readBuffer[2])
+        const objectId = this.getId(xp, yp, this.objectBuffer)
         if (objectId === -1) return
 
-        this.instancePickTarget.bind()
-        webgl.readPixels(xp, yp, 1, 1, readBuffer)
-        const instanceId = decodeFloatRGB(readBuffer[0], readBuffer[1], readBuffer[2])
+        const instanceId = this.getId(xp, yp, this.instanceBuffer)
         if (instanceId === -1) return
 
-        this.groupPickTarget.bind()
-        webgl.readPixels(xp, yp, 1, 1, readBuffer)
-        const groupId = decodeFloatRGB(readBuffer[0], readBuffer[1], readBuffer[2])
+        const groupId = this.getId(xp, yp, this.groupBuffer)
         if (groupId === -1) return
 
         return { objectId, instanceId, groupId }

src/mol-canvas3d/passes/postprocessing.ts

@@ -51,7 +51,7 @@ export const PostprocessingParams = {
     occlusionEnable: PD.Boolean(false),
     occlusionKernelSize: PD.Numeric(4, { min: 1, max: 32, step: 1 }),
     occlusionBias: PD.Numeric(0.5, { min: 0, max: 1, step: 0.01 }),
-    occlusionRadius: PD.Numeric(64, { min: 0, max: 256, step: 1 }),
+    occlusionRadius: PD.Numeric(32, { min: 0, max: 256, step: 1 }),
 
     outlineEnable: PD.Boolean(false),
     outlineScale: PD.Numeric(1, { min: 0, max: 10, step: 1 }),
@@ -160,10 +160,10 @@ export class PostprocessingPass {
     }
 
     render(toDrawingBuffer: boolean) {
-        ValueCell.update(this.renderable.values.uFar, this.camera.state.far)
-        ValueCell.update(this.renderable.values.uNear, this.camera.state.near)
-        ValueCell.update(this.renderable.values.uFogFar, this.camera.state.fogFar)
-        ValueCell.update(this.renderable.values.uFogNear, this.camera.state.fogNear)
+        ValueCell.update(this.renderable.values.uFar, this.camera.far)
+        ValueCell.update(this.renderable.values.uNear, this.camera.near)
+        ValueCell.update(this.renderable.values.uFogFar, this.camera.fogFar)
+        ValueCell.update(this.renderable.values.uFogNear, this.camera.fogNear)
         ValueCell.update(this.renderable.values.dOrthographic, this.camera.state.mode === 'orthographic' ? 1 : 0)
 
         const { gl, state } = this.webgl

src/mol-canvas3d/util.ts

@@ -4,16 +4,57 @@
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 
-/** resize canvas to container element */
+/** Set canvas size taking `devicePixelRatio` into account */
+export function setCanvasSize(canvas: HTMLCanvasElement, width: number, height: number) {
+    canvas.width = Math.round(window.devicePixelRatio * width)
+    canvas.height = Math.round(window.devicePixelRatio * height)
+    Object.assign(canvas.style, { width: `${width}px`, height: `${height}px` })
+}
+
+/** Resize canvas to container element taking `devicePixelRatio` into account */
 export function resizeCanvas (canvas: HTMLCanvasElement, container: Element) {
-    let w = window.innerWidth
-    let h = window.innerHeight
+    let width = window.innerWidth
+    let height = window.innerHeight
     if (container !== document.body) {
         let bounds = container.getBoundingClientRect()
-        w = bounds.right - bounds.left
-        h = bounds.bottom - bounds.top
+        width = bounds.right - bounds.left
+        height = bounds.bottom - bounds.top
     }
-    canvas.width = window.devicePixelRatio * w
-    canvas.height = window.devicePixelRatio * h
-    Object.assign(canvas.style, { width: `${w}px`, height: `${h}px` })
+    setCanvasSize(canvas, width, height)
+}
+
+function _canvasToBlob(canvas: HTMLCanvasElement, callback: BlobCallback, type?: string, quality?: any) {
+    const bin = atob(canvas.toDataURL(type, quality).split(',')[1])
+    const len = bin.length
+    const len32 = len >> 2
+    const a8 = new Uint8Array(len)
+    const a32 = new Uint32Array(a8.buffer, 0, len32)
+
+    let j = 0
+    for (let i = 0; i < len32; ++i) {
+        a32[i] = bin.charCodeAt(j++) |
+            bin.charCodeAt(j++) << 8 |
+            bin.charCodeAt(j++) << 16 |
+            bin.charCodeAt(j++) << 24
+    }
+
+    let tailLength = len & 3;
+    while (tailLength--) a8[j] = bin.charCodeAt(j++)
+
+    callback(new Blob([a8], { type: type || 'image/png' }));
+}
+
+export async function canvasToBlob(canvas: HTMLCanvasElement, type?: string, quality?: any): Promise<Blob> {
+    return new Promise((resolve, reject) => {
+        const callback = (blob: Blob | null) => {
+            if (blob) resolve(blob)
+            else reject('no blob returned')
+        }
+
+        if (!HTMLCanvasElement.prototype.toBlob) {
+            _canvasToBlob(canvas, callback, type, quality)
+        } else {
+            canvas.toBlob(callback, type, quality)
+        }
+    })
 }

src/mol-data/db/column.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -7,6 +7,8 @@
 
 import * as ColumnHelpers from './column-helpers'
 import { Tensor as Tensors } from '../../mol-math/linear-algebra'
+import { Tokens } from '../../mol-io/reader/common/text/tokenizer';
+import { parseInt as fastParseInt, parseFloat as fastParseFloat } from '../../mol-io/reader/common/text/number-parser';
 
 interface Column<T> {
     readonly schema: Column.Schema,
@@ -71,6 +73,7 @@ namespace Column {
         rowCount: number,
         schema: T,
         valueKind?: (row: number) => ValueKind,
+        areValuesEqual?: (rowA: number, rowB: number) => boolean
     }
 
     export interface ArraySpec<T extends Schema> {
@@ -128,6 +131,37 @@ namespace Column {
         return arrayColumn({ array, schema: Schema.str });
     }
 
+    export function ofIntTokens(tokens: Tokens) {
+        const { count, data, indices } = tokens
+        return lambdaColumn({
+            value: (row: number) => fastParseInt(data, indices[2 * row], indices[2 * row + 1]) || 0,
+            rowCount: count,
+            schema: Schema.int,
+        });
+    }
+
+    export function ofFloatTokens(tokens: Tokens) {
+        const { count, data, indices } = tokens
+        return lambdaColumn({
+            value: (row: number) => fastParseFloat(data, indices[2 * row], indices[2 * row + 1]) || 0,
+            rowCount: count,
+            schema: Schema.float,
+        });
+    }
+
+    export function ofStringTokens(tokens: Tokens) {
+        const { count, data, indices } = tokens
+        return lambdaColumn({
+            value: (row: number) => {
+                const ret = data.substring(indices[2 * row], indices[2 * row + 1]);
+                if (ret === '.' || ret === '?') return '';
+                return ret;
+            },
+            rowCount: count,
+            schema: Schema.str,
+        });
+    }
+
     export function window<T>(column: Column<T>, start: number, end: number) {
         return windowColumn(column, start, end);
     }
@@ -214,7 +248,7 @@ function constColumn<T extends Column.Schema>(v: T['T'], rowCount: number, schem
     }
 }
 
-function lambdaColumn<T extends Column.Schema>({ value, valueKind, rowCount, schema }: Column.LambdaSpec<T>): Column<T['T']> {
+function lambdaColumn<T extends Column.Schema>({ value, valueKind, areValuesEqual, rowCount, schema }: Column.LambdaSpec<T>): Column<T['T']> {
     return {
         schema: schema,
         __array: void 0,
@@ -227,7 +261,7 @@ function lambdaColumn<T extends Column.Schema>({ value, valueKind, rowCount, sch
             for (let i = 0, _i = array.length; i < _i; i++) array[i] = value(i + start);
             return array;
         },
-        areValuesEqual: (rowA, rowB) => value(rowA) === value(rowB)
+        areValuesEqual: areValuesEqual ? areValuesEqual : (rowA, rowB) => value(rowA) === value(rowB)
     }
 }
 
@@ -268,7 +302,7 @@ function arrayColumn<T extends Column.Schema>({ array, schema, valueKind }: Colu
     }
 }
 
-function windowColumn<T>(column: Column<T>, start: number, end: number) {
+function windowColumn<T>(column: Column<T>, start: number, end: number): Column<T> {
     if (!column.isDefined) return Column.Undefined(end - start, column.schema);
     if (start === 0 && end === column.rowCount) return column;
     if (!!column.__array && ColumnHelpers.isTypedArray(column.__array)) return windowTyped(column, start, end);
@@ -309,9 +343,9 @@ function isIdentity(map: ArrayLike<number>, rowCount: number) {
 }
 
 function columnView<T>(c: Column<T>, map: ArrayLike<number>, checkIdentity: boolean): Column<T> {
-    if (!c.isDefined) return c;
+    if (!c.isDefined || c.rowCount === 0) return c;
     if (checkIdentity && isIdentity(map, c.rowCount)) return c;
-    if (!!c.__array) return arrayView(c, map);
+    if (!!c.__array && typeof c.value(0) === typeof c.__array[0]) return arrayView(c, map);
     return viewFull(c, map);
 }
 

src/mol-data/db/table.ts

@@ -218,6 +218,16 @@ namespace Table {
         return ret;
     }
 
+    export function toArrays<S extends Schema>(table: Table<S>) {
+        const arrays: { [k: string]: ArrayLike<any> } = {}
+        const { _columns } = table;
+        for (let i = 0; i < _columns.length; i++) {
+            const c = _columns[i]
+            arrays[c] = table[c].toArray();
+        }
+        return arrays as { [k in keyof S]: ArrayLike<S[k]['T']> }
+    }
+
     export function formatToString<S extends Schema>(table: Table<S>) {
         const sb = StringBuilder.create();
 

src/mol-data/generic/unique-array.ts

@@ -20,6 +20,10 @@ namespace UniqueArray {
         array[array.length] = value;
         return true;
     }
+
+    export function has<K, T>({ keys }: UniqueArray<K, T>, key: K) {
+        return keys.has(key);
+    }
 }
 
 export { UniqueArray }

src/mol-data/int/_spec/ordered-set.spec.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  */
@@ -81,6 +81,13 @@ describe('ordered set', () => {
         expect(OrderedSet.isSubset(arr136, OrderedSet.ofSortedArray([12, 13, 16]))).toBe(false);
     });
 
+    it('isSubsetIS', () => {
+        expect(OrderedSet.isSubset(
+            Interval.ofRange(1271, 1295),
+            OrderedSet.ofSortedArray([1271, 1272, 1274, 1275, 1276, 1278, 1280, 1282, 1284, 1286, 1288, 1290, 1292, 1294])
+        )).toBe(true);
+    });
+
     it('access/membership', () => {
         expect(OrderedSet.has(empty, 10)).toBe(false);
         expect(OrderedSet.indexOf(empty, 10)).toBe(-1);

src/mol-data/int/_spec/sorted-array.spec.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  */
@@ -65,6 +65,90 @@ describe('sortedArray', () => {
 
     test('intersectionSize', SortedArray.intersectionSize(a1234, a2468), 2);
 
-    // console.log(Interval.findPredecessorIndexInInterval(Interval.ofBounds(0, 3), 2, Interval.ofBounds(0, 3)))
-    // console.log(SortedArray.findPredecessorIndexInInterval(SortedArray.ofSortedArray([0, 1, 2]), 2, Interval.ofBounds(0, 3)))
+    it('union1', () => {
+        compareArrays(
+            SortedArray.union(
+                SortedArray.ofSortedArray([830, 831, 832, 833, 834, 836, 837, 838, 839, 840, 841, 842, 843]),
+                SortedArray.ofSortedArray([835])
+            ),
+            SortedArray.ofSortedArray([830, 831, 832, 833, 834, 835, 836, 837, 838, 839, 840, 841, 842, 843])
+        )
+    })
+
+    it('union2', () => {
+        compareArrays(
+            SortedArray.union(
+                SortedArray.ofSortedArray([830, 832, 833]),
+                SortedArray.ofSortedArray([831])
+            ),
+            SortedArray.ofSortedArray([830, 831, 832, 833])
+        )
+    })
+
+    it('union3ab', () => {
+        compareArrays(
+            SortedArray.union(
+                SortedArray.ofSortedArray([830, 831, 832, 833, 834, 835]),
+                SortedArray.ofSortedArray([836, 837, 838, 839, 840, 841, 842, 843])
+            ),
+            SortedArray.ofSortedArray([830, 831, 832, 833, 834, 835, 836, 837, 838, 839, 840, 841, 842, 843])
+        )
+    })
+
+    it('union3ba', () => {
+        compareArrays(
+            SortedArray.union(
+                SortedArray.ofSortedArray([836, 837, 838, 839, 840, 841, 842, 843]),
+                SortedArray.ofSortedArray([830, 831, 832, 833, 834, 835])
+            ),
+            SortedArray.ofSortedArray([830, 831, 832, 833, 834, 835, 836, 837, 838, 839, 840, 841, 842, 843])
+        )
+    })
+
+    it('union4', () => {
+        compareArrays(
+            SortedArray.union(
+                SortedArray.ofSortedArray([1, 3, 5, 7, 9]),
+                SortedArray.ofSortedArray([2, 4, 6, 8])
+            ),
+            SortedArray.ofSortedArray([1, 2, 3, 4, 5, 6, 7, 8, 9])
+        )
+    })
+
+    it('union5', () => {
+        compareArrays(
+            SortedArray.union(
+                SortedArray.ofSortedArray([2, 3, 4, 20, 21, 22]),
+                SortedArray.ofSortedArray([10, 11, 12])
+            ),
+            SortedArray.ofSortedArray([2, 3, 4, 10, 11, 12, 20, 21, 22])
+        )
+    })
+
+    it('union6', () => {
+        compareArrays(
+            SortedArray.union(
+                SortedArray.ofSortedArray([768, 769, 770, 771, 772, 773, 774, 775, 776, 819, 820, 821, 822, 823, 824, 825, 826, 827, 828, 829, 1811, 1812, 1813, 1814, 1815, 1816, 1817, 1818, 1819]),
+                SortedArray.ofSortedArray([1751, 1752, 1753, 1754, 1755, 1756, 1757, 1758])
+            ),
+            SortedArray.ofSortedArray([768, 769, 770, 771, 772, 773, 774, 775, 776, 819, 820, 821, 822, 823, 824, 825, 826, 827, 828, 829, 1751, 1752, 1753, 1754, 1755, 1756, 1757, 1758, 1811, 1812, 1813, 1814, 1815, 1816, 1817, 1818, 1819])
+        )
+    })
+
+    it('union7', () => {
+        compareArrays(
+            SortedArray.union(
+                SortedArray.ofSortedArray([3766, 3767, 3768, 3770, 3773, 3780, 3783, 3787, 3797]),
+                SortedArray.ofSortedArray([3769, 3790, 3794])
+            ),
+            SortedArray.ofSortedArray([3766, 3767, 3768, 3769, 3770, 3773, 3780, 3783, 3787, 3790, 3794, 3797])
+        )
+    })
+
+    it('isSubset', () => {
+        expect(SortedArray.isSubset(
+            SortedArray.ofSortedArray([1271, 1272, 1273, 1274, 1275, 1276, 1277, 1278, 1279, 1280, 1281, 1282, 1283, 1284, 1285, 1286, 1287, 1288, 1289, 1290, 1291, 1292, 1293, 1294, 1295]),
+            SortedArray.ofSortedArray([1271, 1272, 1274, 1275, 1276, 1278, 1280, 1282, 1284, 1286, 1288, 1290, 1292, 1294])
+        )).toBe(true);
+    })
 });

src/mol-data/int/_spec/sorted-ranges.spec.ts

@@ -17,7 +17,7 @@ describe('rangesArray', () => {
         it(`iterator, ${name}`, () => {
             const rangesIt = SortedRanges.transientSegments(ranges, set)
             const { index, start, end } = expectedValues
-    
+
             let i = 0
             while (rangesIt.hasNext) {
                 const segment = rangesIt.move()
@@ -41,7 +41,7 @@ describe('rangesArray', () => {
 
     testIterator('two ranges',
         SortedRanges.ofSortedRanges([1, 2, 3, 4]),
-        OrderedSet.ofBounds(1, 4),
+        OrderedSet.ofBounds(1, 5),
         { index: [0, 1], start: [0, 2], end: [2, 4] }
     )
     testIterator('first range',
@@ -62,7 +62,7 @@ describe('rangesArray', () => {
     testIterator('set in second range and beyond',
         SortedRanges.ofSortedRanges([1, 2, 3, 4]),
         SortedArray.ofSortedArray([3, 10]),
-        { index: [1], start: [0], end: [2] }
+        { index: [1], start: [0], end: [1] }
     )
     testIterator('length 1 range',
         SortedRanges.ofSortedRanges([1, 1, 3, 4]),

src/mol-data/int/impl/interval.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  */
@@ -9,6 +9,7 @@ import Tuple from '../tuple'
 export const Empty = Tuple.Zero;
 export function ofRange(min: number, max: number) { return max < min ? Tuple.create(min, min) : Tuple.create(min, max + 1); }
 export function ofBounds(start: number, end: number) { return end <= start ? Tuple.create(start, start) : Tuple.create(start, end); }
+export function ofLength(length: number) { return length < 0 ? Tuple.create(0, 0) : Tuple.create(0, length); }
 export const is = Tuple.is;
 
 export const start = Tuple.fst;
@@ -17,6 +18,7 @@ export const min = Tuple.fst;
 export function max(i: Tuple) { return Tuple.snd(i) - 1; }
 export function size(i: Tuple) { return Tuple.snd(i) - Tuple.fst(i); }
 export const hashCode = Tuple.hashCode;
+export const toString = Tuple.toString;
 
 export function has(int: Tuple, v: number) { return Tuple.fst(int) <= v && v < Tuple.snd(int); }
 /** Returns the index of `x` in `set` or -1 if not found. */

src/mol-data/int/impl/ordered-set.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  */
@@ -36,6 +36,8 @@ export function end(set: OrderedSetImpl) { return I.is(set) ? I.end(set) : S.end
 export function hashCode(set: OrderedSetImpl) { return I.is(set) ? I.hashCode(set) : S.hashCode(set); }
 // TODO: possibly add more hash functions to allow for multilevel hashing.
 
+export function toString(set: OrderedSetImpl) { return I.is(set) ? I.toString(set) : S.toString(set); }
+
 export function areEqual(a: OrderedSetImpl, b: OrderedSetImpl) {
     if (I.is(a)) {
         if (I.is(b)) return I.areEqual(a, b);
@@ -124,7 +126,7 @@ function isSubsetIS(a: I, b: S) {
     const minA = I.min(a), maxA = I.max(a);
     if (maxA - minA + 1 === 0) return false;
     const minB = S.min(b), maxB = S.max(b);
-    return minB >= minA && maxA <= maxB;
+    return minB >= minA && maxB <= maxA;
 }
 
 function areRangesIntersecting(a: OrderedSetImpl, b: OrderedSetImpl) {

src/mol-data/int/impl/sorted-array.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  */
@@ -35,6 +35,11 @@ export function hashCode(xs: Nums) {
     if (s > 2) return hash4(s, xs[0], xs[s - 1], xs[s >> 1]);
     return hash3(s, xs[0], xs[s - 1]);
 }
+export function toString(xs: Nums) {
+    const s = xs.length;
+    if (s > 5) return `[${xs[0]}, ${xs[1]}, ..., ${xs[s - 1]}], length ${s}`;
+    return `[${(xs as number[]).join(', ')}]`;
+}
 
 /** Returns the index of `x` in `set` or -1 if not found. */
 export function indexOf(xs: Nums, v: number) {
@@ -42,8 +47,10 @@ export function indexOf(xs: Nums, v: number) {
     return l === 0 ? -1 : xs[0] <= v && v <= xs[l - 1] ? binarySearchRange(xs, v, 0, l) : -1;
 }
 export function indexOfInInterval(xs: Nums, v: number, bounds: Interval) {
+    return indexOfInRange(xs, v, Interval.start(bounds), Interval.end(bounds))
+}
+export function indexOfInRange(xs: Nums, v: number, s: number, e: number) {
     const l = xs.length;
-    const s = Interval.start(bounds), e = Interval.end(bounds);
     return l === 0 || e <= s ? -1 : xs[s] <= v && v <= xs[e - 1] ? binarySearchRange(xs, v, s, e) : -1;
 }
 export function has(xs: Nums, v: number) { return indexOf(xs, v) >= 0; }
@@ -60,6 +67,11 @@ export function areEqual(a: Nums, b: Nums) {
     return true;
 }
 
+/**
+ * Returns 0 if `v` is smaller or equal the first element of `xs`
+ * Returns length of `xs` if `v` is bigger than the last element of `xs`
+ * Otherwise returns the first index where the value of `xs` is equal or bigger than `v`
+ */
 export function findPredecessorIndex(xs: Nums, v: number) {
     const len = xs.length;
     if (v <= xs[0]) return 0;
@@ -159,28 +171,30 @@ export function isSubset(a: Nums, b: Nums) {
     return equal === lenB;
 }
 
-export function union(a: Nums, b: Nums) {
+export function union(a: Nums, b: Nums): Nums {
     if (a === b) return a;
 
+    const lenA = a.length, lenB = b.length;
+    if (lenA === 0) return b;
+    if (lenB === 0) return a;
+    if (a[0] > b[0]) return union(b, a);
+
     const { startI, startJ, endI, endJ } = getSuitableIntersectionRange(a, b);
     const commonCount = getCommonCount(a, b, startI, startJ, endI, endJ);
 
-    const lenA = a.length, lenB = b.length;
     // A === B || B is subset of A ==> A
     if ((commonCount === lenA && commonCount === lenB) || commonCount === lenB) return a;
     // A is subset of B ===> B
     if (commonCount === lenA) return b;
 
     const indices = new Int32Array(lenA + lenB - commonCount);
-    let offset = 0;
+    let i = 0, j = 0, offset = 0;
 
     // insert the "prefixes"
-    for (let k = 0; k < startI; k++) indices[offset++] = a[k];
-    for (let k = 0; k < startJ; k++) indices[offset++] = b[k];
+    for (i = 0; i < startI; i++) indices[offset++] = a[i];
+    while (j < endJ && a[startI] > b[j]) indices[offset++] = b[j++];
 
     // insert the common part
-    let i = startI;
-    let j = startJ;
     while (i < endI && j < endJ) {
         const x = a[i], y = b[j];
         if (x < y) { indices[offset++] = x; i++; }
@@ -188,6 +202,10 @@ export function union(a: Nums, b: Nums) {
         else { indices[offset++] = x; i++; j++; }
     }
 
+    // insert the remaining common part
+    for (; i < endI; i++) indices[offset++] = a[i];
+    for (; j < endJ; j++) indices[offset++] = b[j];
+
     // insert the "tail"
     for (; i < lenA; i++) indices[offset++] = a[i];
     for (; j < lenB; j++) indices[offset++] = b[j];

src/mol-data/int/interval.ts

@@ -14,6 +14,8 @@ namespace Interval {
     export const ofRange: <T extends number = number>(min: T, max: T) => Interval<T> = Impl.ofRange as any;
     /** Create interval from bounds [start, end), i.e. [start, end - 1] */
     export const ofBounds: <T extends number = number>(start: T, end: T) => Interval<T> = Impl.ofBounds as any;
+    /** Create interval from length [0, length), i.e. [0, length - 1] */
+    export const ofLength: <T extends number = number>(length: T) => Interval<T> = Impl.ofLength as any;
     export const is: <T extends number = number>(v: any) => v is Interval<T> = Impl.is as any;
 
     /** Test if a value is within the bounds of the interval */
@@ -34,6 +36,8 @@ namespace Interval {
     export const size: <T extends number = number>(interval: Interval<T>) => number = Impl.size as any;
     /** Hash code describing the interval */
     export const hashCode: <T extends number = number>(interval: Interval<T>) => number = Impl.hashCode as any;
+    /** String representation of the interval */
+    export const toString: <T extends number = number>(interval: Interval<T>) => string = Impl.toString as any;
 
     /** Test if two intervals are identical */
     export const areEqual: <T extends number = number>(a: Interval<T>, b: Interval<T>) => boolean = Impl.areEqual as any;

src/mol-data/int/ordered-set.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  */
@@ -8,7 +8,6 @@ import * as Base from './impl/ordered-set'
 import Interval from './interval'
 import SortedArray from './sorted-array';
 
-/** test */
 namespace OrderedSet {
     export const Empty: OrderedSet = Base.Empty as any;
     export const ofSingleton: <T extends number = number>(value: T) => OrderedSet<T> = Base.ofSingleton as any;
@@ -22,12 +21,14 @@ namespace OrderedSet {
     export const has: <T extends number = number>(set: OrderedSet<T>, x: T) => boolean = Base.has as any;
     /** Returns the index of `x` in `set` or -1 if not found. */
     export const indexOf: <T extends number = number>(set: OrderedSet<T>, x: T) => number = Base.indexOf as any;
+    /** Returns the value in `set` at index `i`. */
     export const getAt: <T extends number = number>(set: OrderedSet<T>, i: number) => T = Base.getAt as any;
 
     export const min: <T extends number = number>(set: OrderedSet<T>) => T = Base.min as any;
     export const max: <T extends number = number>(set: OrderedSet<T>) => T = Base.max as any;
     export const start: <T extends number = number>(set: OrderedSet<T>) => T = Base.start as any;
     export const end: <T extends number = number>(set: OrderedSet<T>) => T = Base.end as any;
+    /** Number of elements in the OrderedSet */
     export const size: <T extends number = number>(set: OrderedSet<T>) => number = Base.size as any;
     export const hashCode: <T extends number = number>(set: OrderedSet<T>) => number = Base.hashCode as any;
 
@@ -38,8 +39,14 @@ namespace OrderedSet {
 
     export const union: <T extends number = number>(a: OrderedSet<T>, b: OrderedSet<T>) => OrderedSet<T> = Base.union as any;
     export const intersect: <T extends number = number>(a: OrderedSet<T>, b: OrderedSet<T>) => OrderedSet<T> = Base.intersect as any;
+    /** Returns elements of `a` that are not in `b`, i.e `a` - `b` */
     export const subtract: <T extends number = number>(a: OrderedSet<T>, b: OrderedSet<T>) => OrderedSet<T> = Base.subtract as any;
 
+    /**
+     * Returns 0 if `x` is smaller or equal the first element of `set`
+     * Returns length of `set` if `x` is bigger than the last element of `set`
+     * Otherwise returns the first index where the value of `set` is equal or bigger than `x`
+     */
     export const findPredecessorIndex: <T extends number = number>(set: OrderedSet<T>, x: number) => number = Base.findPredecessorIndex as any;
     export const findPredecessorIndexInInterval: <T extends number = number>(set: OrderedSet<T>, x: T, range: Interval) => number = Base.findPredecessorIndexInInterval as any;
     export const findRange: <T extends number = number>(set: OrderedSet<T>, min: T, max: T) => Interval = Base.findRange as any;
@@ -62,10 +69,12 @@ namespace OrderedSet {
         OrderedSet.forEach(set, v => array.push(v))
         return array
     }
+
+    export function toString<T extends number = number>(set: OrderedSet<T>): string {
+        return Base.toString(set)
+    }
 }
 
-/** Represents bla */
 type OrderedSet<T extends number = number> = SortedArray<T> | Interval<T>
 
-
 export default OrderedSet

src/mol-data/int/segmentation.ts

@@ -18,7 +18,7 @@ namespace Segmentation {
     export const getSegment: <T extends number = number, I extends number = number>(segs: Segmentation<T, I>, value: T) => number = Impl.getSegment as any;
     export const projectValue: <T extends number = number, I extends number = number>(segs: Segmentation<T, I>, set: OrderedSet<T>, value: T) => Interval = Impl.projectValue as any;
 
-    // Segment iterator that mutates a single segment object to mark all the segments.
+    /** Segment iterator that mutates a single segment object to mark all the segments. */
     export const transientSegments: <T extends number = number, I extends number = number>(segs: Segmentation<T, I>, set: OrderedSet<T>, segment?: Segment) => Impl.SegmentIterator<I> = Impl.segments as any;
 
     export type SegmentIterator<I extends number = number> = Impl.SegmentIterator<I>

src/mol-data/int/sorted-array.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  */
@@ -12,9 +12,9 @@ namespace SortedArray {
     export const ofUnsortedArray: <T extends number = number>(xs: ArrayLike<number>) => SortedArray<T> = Impl.ofUnsortedArray as any;
     export const ofSingleton: <T extends number = number>(v: number) => SortedArray<T> = Impl.ofSingleton as any;
     export const ofSortedArray: <T extends number = number>(xs: ArrayLike<number>) => SortedArray<T> = Impl.ofSortedArray as any;
-    // create sorted array [min, max] (it DOES contain the max value)
+    /** create sorted array [min, max] (it DOES contain the max value) */
     export const ofRange: <T extends number = number>(min: T, max: T) => SortedArray<T> = Impl.ofRange as any;
-    // create sorted array [min, max) (it does NOT contain the max value)
+    /** create sorted array [min, max) (it does NOT contain the max value) */
     export const ofBounds: <T extends number = number>(min: T, max: T) => SortedArray<T> = (min, max) => Impl.ofRange(min, max - 1) as any;
     export const is: <T extends number = number>(v: any) => v is SortedArray<T> = Impl.is as any;
 
@@ -22,15 +22,17 @@ namespace SortedArray {
     /** Returns the index of `x` in `set` or -1 if not found. */
     export const indexOf: <T extends number = number>(array: SortedArray<T>, x: T) => number = Impl.indexOf as any;
     export const indexOfInInterval: <T extends number = number>(array: SortedArray<T>, x: number, bounds: Interval) => number = Impl.indexOfInInterval as any;
+    export const indexOfInRange: <T extends number = number>(array: SortedArray<T>, x: number, start: number, end: number) => number = Impl.indexOfInRange as any;
 
-    // array[0]
+    /** Returns `array[0]` */
     export const start: <T extends number = number>(array: SortedArray<T>) => T = Impl.start as any;
-    // array[array.length - 1] + 1
+    /** Returns `array[array.length - 1] + 1` */
     export const end: <T extends number = number>(array: SortedArray<T>) => T = Impl.end as any;
     export const min: <T extends number = number>(array: SortedArray<T>) => T = Impl.min as any;
     export const max: <T extends number = number>(array: SortedArray<T>) => T = Impl.max as any;
     export const size: <T extends number = number>(array: SortedArray<T>) => number = Impl.size as any;
     export const hashCode: <T extends number = number>(array: SortedArray<T>) => number = Impl.hashCode as any;
+    export const toString: <T extends number = number>(array: SortedArray<T>) => string = Impl.toString as any;
 
     export const areEqual: <T extends number = number>(a: SortedArray<T>, b: SortedArray<T>) => boolean = Impl.areEqual as any;
     export const areIntersecting: <T extends number = number>(a: SortedArray<T>, b: SortedArray<T>) => boolean = Impl.areIntersecting as any;

src/mol-data/int/sorted-ranges.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -23,6 +23,64 @@ namespace SortedRanges {
         }
         return size
     }
+    export function count<T extends number = number>(ranges: SortedRanges<T>) { return ranges.length / 2 }
+
+    export function startAt<T extends number = number>(ranges: SortedRanges<T>, index: number) {
+        return ranges[index * 2]
+    }
+    export function endAt<T extends number = number>(ranges: SortedRanges<T>, index: number) {
+        return ranges[index * 2 + 1] + 1
+    }
+
+    export function minAt<T extends number = number>(ranges: SortedRanges<T>, index: number) {
+        return ranges[index * 2]
+    }
+    export function maxAt<T extends number = number>(ranges: SortedRanges<T>, index: number) {
+        return ranges[index * 2 + 1]
+    }
+
+    export function areEqual<T extends number = number>(a: SortedRanges<T>, b: SortedRanges<T>) {
+        if (a.length !== b.length) return false
+        for (let i = 0, il = a.length; i < il; ++i) {
+            if (a[i] !== b[i]) return false
+        }
+        return true
+    }
+
+    export function forEach<T extends number = number>(ranges: SortedRanges<T>, f: (value: T, i: number) => void) {
+        let k = 0
+        for (let i = 0, il = ranges.length; i < il; i += 2) {
+            for (let j = ranges[i], jl = ranges[i + 1]; j <= jl; ++j) {
+                f(j, k);
+                ++k
+            }
+        }
+    }
+
+    /** Returns if a value of `set` is included in `ranges` */
+    export function has<T extends number = number>(ranges: SortedRanges<T>, set: OrderedSet<T>) {
+        return firstIntersectionIndex(ranges, set) !== -1
+    }
+
+    /** Returns if a value of `set` is included in `ranges` from given index */
+    export function hasFrom<T extends number = number>(ranges: SortedRanges<T>, set: OrderedSet<T>, from: number) {
+        return firstIntersectionIndexFrom(ranges, set, from) !== -1
+    }
+
+    export function firstIntersectionIndex<T extends number = number>(ranges: SortedRanges<T>, set: OrderedSet<T>): number {
+        return firstIntersectionIndexFrom(ranges, set, 0)
+    }
+
+    export function firstIntersectionIndexFrom<T extends number = number>(ranges: SortedRanges<T>, set: OrderedSet<T>, from: number): number {
+        if (minAt(ranges, from) > OrderedSet.max(set) || max(ranges) < OrderedSet.min(set)) return -1
+
+        for (let i = from, il = count(ranges); i < il; ++i) {
+            const interval = Interval.ofRange(minAt(ranges, i), maxAt(ranges, i))
+            if (OrderedSet.areIntersecting(interval, set)) return i
+        }
+
+        return -1
+    }
 
     export function transientSegments<T extends number = number, I extends number = number>(ranges: SortedRanges<T>, set: OrderedSet<T>) {
         return new Iterator<T, I>(ranges, set)
@@ -32,53 +90,27 @@ namespace SortedRanges {
         private value: Segmentation.Segment<I> = { index: 0 as I, start: 0 as T, end: 0 as T }
 
         private curIndex = 0
-        private maxIndex = 0
-        private interval: Interval<T>
-        private curMin: T = 0 as T
 
         hasNext: boolean = false;
 
-        updateInterval() {
-            this.interval = Interval.ofRange(this.ranges[this.curIndex], this.ranges[this.curIndex + 1])
-        }
-
-        updateValue() {
-            this.value.index = this.curIndex / 2 as I
-            this.value.start = OrderedSet.findPredecessorIndex(this.set, this.ranges[this.curIndex])
-            this.value.end = OrderedSet.findPredecessorIndex(this.set, this.ranges[this.curIndex + 1]) + 1
+        private updateValue() {
+            this.value.index = this.curIndex as I
+            this.value.start = OrderedSet.findPredecessorIndex(this.set, startAt(this.ranges, this.curIndex))
+            this.value.end = OrderedSet.findPredecessorIndex(this.set, endAt(this.ranges, this.curIndex))
         }
 
         move() {
             if (this.hasNext) {
                 this.updateValue()
-                while (this.curIndex <= this.maxIndex) {
-                    this.curIndex += 2
-                    this.curMin = Interval.end(this.interval)
-                    this.updateInterval()
-                    if (Interval.min(this.interval) >= this.curMin && OrderedSet.areIntersecting(this.interval, this.set)) break
-                }
-                this.hasNext = this.curIndex <= this.maxIndex
+                this.curIndex = firstIntersectionIndexFrom(this.ranges, this.set, this.curIndex + 1)
+                this.hasNext = this.curIndex !== -1
             }
             return this.value;
         }
 
-        getRangeIndex(value: number) {
-            const index = SortedArray.findPredecessorIndex(this.ranges, value)
-            return (index % 2 === 1) ? index - 1 : index
-        }
-
         constructor(private ranges: SortedRanges<T>, private set: OrderedSet<T>) {
-            // TODO cleanup, refactor to make it clearer
-            const min = SortedArray.findPredecessorIndex(this.ranges, OrderedSet.min(set))
-            const max = SortedArray.findPredecessorIndex(this.ranges, OrderedSet.max(set) + 1)
-            if (ranges.length && min !== max) {
-                this.curIndex = this.getRangeIndex(OrderedSet.min(set))
-                this.maxIndex = Math.min(ranges.length - 2, this.getRangeIndex(OrderedSet.max(set)))
-                this.curMin = this.ranges[this.curIndex]
-                this.updateInterval()
-            }
-
-            this.hasNext = ranges.length > 0 && min !== max && this.curIndex <= this.maxIndex
+            this.curIndex = firstIntersectionIndex(ranges, set)
+            this.hasNext = this.curIndex !== -1
         }
     }
 }

src/mol-data/int/tuple.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  */
@@ -73,6 +73,11 @@ namespace IntTuple {
         _float64[0] = t as any;
         return hash2(_int32[0], _int32[1]);
     }
+
+    export function toString(t: IntTuple) {
+        _float64[0] = t as any;
+        return `(${_int32[0]}, ${_int32[1]})`;
+    }
 }
 
 export default IntTuple

src/mol-data/util/hash-functions.ts

@@ -73,7 +73,7 @@ export function sortedCantorPairing(a: number, b: number) {
 /**
  * 32 bit FNV-1a hash, see http://isthe.com/chongo/tech/comp/fnv/
  */
-export function hashFnv32a(array: number[]) {
+export function hashFnv32a(array: ArrayLike<number>) {
     let hval = 0x811c9dc5;
     for (let i = 0, il = array.length; i < il; ++i) {
         hval ^= array[i];

src/mol-geo/geometry/base.ts

@@ -13,7 +13,7 @@ import { Color } from '../../mol-util/color';
 import { Vec3 } from '../../mol-math/linear-algebra';
 import { TransformData, createIdentityTransform } from './transform-data';
 import { Theme } from '../../mol-theme/theme';
-import { ColorNames } from '../../mol-util/color/tables';
+import { ColorNames } from '../../mol-util/color/names';
 import { NullLocation } from '../../mol-model/location';
 import { UniformColorTheme } from '../../mol-theme/color/uniform';
 import { UniformSizeTheme } from '../../mol-theme/size/uniform';

src/mol-geo/geometry/direct-volume/direct-volume.ts

@@ -21,7 +21,7 @@ import { transformPositionArray } from '../../../mol-geo/util';
 import { calculateBoundingSphere } from '../../../mol-gl/renderable/util';
 import { Theme } from '../../../mol-theme/theme';
 import { RenderableState } from '../../../mol-gl/renderable';
-import { ColorListOptions, ColorListName } from '../../../mol-util/color/scale';
+import { ColorListOptions, ColorListName } from '../../../mol-util/color/lists';
 import { Color } from '../../../mol-util/color';
 import { BaseGeometry } from '../base';
 import { createEmptyOverpaint } from '../overpaint-data';
@@ -81,7 +81,7 @@ export namespace DirectVolume {
             Vec2.create(0.19, 0.0), Vec2.create(0.2, 0.05), Vec2.create(0.25, 0.05), Vec2.create(0.26, 0.0),
             Vec2.create(0.79, 0.0), Vec2.create(0.8, 0.05), Vec2.create(0.85, 0.05), Vec2.create(0.86, 0.0),
         ]),
-        list: PD.ColorScale<ColorListName>('RedYellowBlue', ColorListOptions),
+        list: PD.ColorList<ColorListName>('red-yellow-blue', ColorListOptions),
     }
     export type Params = typeof Params
 

src/mol-geo/geometry/direct-volume/transfer-function.ts

@@ -9,7 +9,7 @@ import { spline } from '../../../mol-math/interpolate';
 import { ColorScale, Color } from '../../../mol-util/color';
 import { ValueCell } from '../../../mol-util';
 import { Vec2 } from '../../../mol-math/linear-algebra';
-import { ColorListName } from '../../../mol-util/color/scale';
+import { ColorListName } from '../../../mol-util/color/lists';
 
 export interface ControlPoint { x: number, alpha: number }
 

src/mol-geo/geometry/lines/lines.ts

@@ -177,8 +177,8 @@ export namespace Lines {
 }
 
 function getBoundingSphere(lineStart: Float32Array, lineEnd: Float32Array, lineCount: number, transform: Float32Array, transformCount: number) {
-    const start = calculateBoundingSphere(lineStart, lineCount * 4, transform, transformCount)
-    const end = calculateBoundingSphere(lineEnd, lineCount * 4, transform, transformCount)
+    const start = calculateBoundingSphere(lineStart, lineCount * 4, transform, transformCount, 0, 4)
+    const end = calculateBoundingSphere(lineEnd, lineCount * 4, transform, transformCount, 0, 4)
     return {
         boundingSphere: Sphere3D.expandBySphere(start.boundingSphere, end.boundingSphere),
         invariantBoundingSphere: Sphere3D.expandBySphere(start.invariantBoundingSphere, end.invariantBoundingSphere)

src/mol-geo/geometry/marker-data.ts

@@ -13,57 +13,6 @@ export type MarkerData = {
     uMarkerTexDim: ValueCell<Vec2>
 }
 
-export enum MarkerAction {
-    Highlight,
-    RemoveHighlight,
-    Select,
-    Deselect,
-    Toggle,
-    Clear
-}
-
-export function applyMarkerAction(array: Uint8Array, start: number, end: number, action: MarkerAction) {
-    let changed = false
-    for (let i = start; i < end; ++i) {
-        let v = array[i]
-        switch (action) {
-            case MarkerAction.Highlight:
-                if (v % 2 === 0) {
-                    v += 1
-                }
-                break
-            case MarkerAction.RemoveHighlight:
-                if (v % 2 !== 0) {
-                    v -= 1
-                }
-                break
-            case MarkerAction.Select:
-                if (v < 2) v += 2
-                // v += 2
-                break
-            case MarkerAction.Deselect:
-                // if (v >= 2) {
-                //     v -= 2
-                // }
-                v = v % 2
-                break
-            case MarkerAction.Toggle:
-                if (v >= 2) {
-                    v -= 2
-                } else {
-                    v += 2
-                }
-                break
-            case MarkerAction.Clear:
-                v = 0
-                break
-        }
-        changed = array[i] !== v || changed
-        array[i] = v
-    }
-    return changed
-}
-
 export function createMarkers(count: number, markerData?: MarkerData): MarkerData {
     const markers = createTextureImage(Math.max(1, count), 1, Uint8Array, markerData && markerData.tMarker.ref.value.array)
     if (markerData) {

src/mol-geo/geometry/mesh/builder/cylinder.ts

@@ -1,13 +1,15 @@
 /**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 
 import { Vec3, Mat4 } from '../../../../mol-math/linear-algebra';
 import { MeshBuilder } from '../mesh-builder';
-import { Primitive } from '../../../primitive/primitive';
+import { Primitive, transformPrimitive } from '../../../primitive/primitive';
 import { Cylinder, CylinderProps } from '../../../primitive/cylinder';
+import { Prism } from '../../../primitive/prism';
+import { polygon } from '../../../primitive/polygon';
 
 const cylinderMap = new Map<string, Primitive>()
 const up = Vec3.create(0, 1, 0)
@@ -24,8 +26,7 @@ function setCylinderMat(m: Mat4, start: Vec3, dir: Vec3, length: number) {
     Vec3.add(tmpCylinderCenter, start, tmpCylinderMatDir)
     // ensure the direction used to create the rotation is always pointing in the same
     // direction so the triangles of adjacent cylinder will line up
-    Vec3.copy(tmpUp, up)
-    if (Vec3.dot(tmpCylinderMatDir, tmpUp) < 0) Vec3.scale(tmpUp, tmpUp, -1)
+    Vec3.matchDirection(tmpUp, up, tmpCylinderMatDir)
     Vec3.makeRotation(m, tmpUp, tmpCylinderMatDir)
     return Mat4.setTranslation(m, tmpCylinderCenter)
 }
@@ -34,7 +35,12 @@ function getCylinder(props: CylinderProps) {
     const key = JSON.stringify(props)
     let cylinder = cylinderMap.get(key)
     if (cylinder === undefined) {
-        cylinder = Cylinder(props)
+        if (props.radialSegments && props.radialSegments <= 4) {
+            const box = Prism(polygon(4, true, props.radiusTop), props)
+            cylinder = transformPrimitive(box, Mat4.rotX90)
+        } else {
+            cylinder = Cylinder(props)
+        }
         cylinderMap.set(key, cylinder)
     }
     return cylinder

src/mol-geo/geometry/mesh/builder/ellipsoid.ts

@@ -0,0 +1,23 @@
+/**
+ * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { Vec3, Mat4 } from '../../../../mol-math/linear-algebra';
+import { MeshBuilder } from '../mesh-builder';
+import { getSphere } from './sphere';
+
+const tmpEllipsoidMat = Mat4.identity()
+const tmpVec = Vec3()
+
+function setEllipsoidMat(m: Mat4, center: Vec3, dirMajor: Vec3, dirMinor: Vec3, radiusScale: Vec3) {
+    Vec3.add(tmpVec, center, dirMajor)
+    Mat4.targetTo(m, center, tmpVec, dirMinor)
+    Mat4.setTranslation(m, center)
+    return Mat4.scale(m, m, radiusScale)
+}
+
+export function addEllipsoid(state: MeshBuilder.State, center: Vec3, dirMajor: Vec3, dirMinor: Vec3, radiusScale: Vec3, detail: number) {
+    MeshBuilder.addPrimitive(state, setEllipsoidMat(tmpEllipsoidMat, center, dirMajor, dirMinor, radiusScale), getSphere(detail))
+}

src/mol-geo/geometry/mesh/builder/ribbon.ts

@@ -0,0 +1,108 @@
+/**
+ * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ * @author David Sehnal <david.sehnal@gmail.com>
+ */
+
+import { Vec3 } from '../../../../mol-math/linear-algebra';
+import { ChunkedArray } from '../../../../mol-data/util';
+import { MeshBuilder } from '../mesh-builder';
+
+const tA = Vec3.zero()
+const tB = Vec3.zero()
+const tV = Vec3.zero()
+
+const horizontalVector = Vec3.zero()
+const verticalVector = Vec3.zero()
+const normalOffset = Vec3.zero()
+const positionVector = Vec3.zero()
+const normalVector = Vec3.zero()
+const torsionVector = Vec3.zero()
+
+/** set arrowHeight = 0 for no arrow */
+export function addRibbon(state: MeshBuilder.State, controlPoints: ArrayLike<number>, normalVectors: ArrayLike<number>, binormalVectors: ArrayLike<number>, linearSegments: number, widthValues: ArrayLike<number>, heightValues: ArrayLike<number>, arrowHeight: number) {
+    const { currentGroup, vertices, normals, indices, groups } = state
+
+    let vertexCount = vertices.elementCount
+    let offsetLength = 0
+
+    if (arrowHeight > 0) {
+        Vec3.fromArray(tA, controlPoints, 0)
+        Vec3.fromArray(tB, controlPoints, linearSegments * 3)
+        offsetLength = arrowHeight / Vec3.magnitude(Vec3.sub(tV, tB, tA))
+    }
+
+    for (let i = 0; i <= linearSegments; ++i) {
+        const width = widthValues[i]
+        const height = heightValues[i]
+
+        const actualHeight = arrowHeight === 0 ? height : arrowHeight * (1 - i / linearSegments);
+        const i3 = i * 3
+
+        Vec3.fromArray(verticalVector, normalVectors, i3)
+        Vec3.scale(verticalVector, verticalVector, actualHeight);
+
+        Vec3.fromArray(horizontalVector, binormalVectors, i3)
+        Vec3.scale(horizontalVector, horizontalVector, width);
+
+        if (arrowHeight > 0) {
+            Vec3.fromArray(tA, normalVectors, i3)
+            Vec3.fromArray(tB, binormalVectors, i3)
+            Vec3.scale(normalOffset, Vec3.cross(normalOffset, tA, tB), offsetLength)
+        }
+
+        Vec3.fromArray(positionVector, controlPoints, i3)
+        Vec3.fromArray(normalVector, normalVectors, i3)
+        Vec3.fromArray(torsionVector, binormalVectors, i3)
+
+        Vec3.add(tA, positionVector, verticalVector)
+        Vec3.negate(tB, torsionVector)
+        ChunkedArray.add3(vertices, tA[0], tA[1], tA[2])
+        ChunkedArray.add3(normals, tB[0], tB[1], tB[2])
+
+        Vec3.sub(tA, positionVector, verticalVector)
+        ChunkedArray.add3(vertices, tA[0], tA[1], tA[2])
+        ChunkedArray.add3(normals, tB[0], tB[1], tB[2])
+
+        Vec3.add(tA, positionVector, verticalVector)
+        Vec3.copy(tB, torsionVector)
+        ChunkedArray.add3(vertices, tA[0], tA[1], tA[2])
+        ChunkedArray.add3(normals, tB[0], tB[1], tB[2])
+
+        Vec3.sub(tA, positionVector, verticalVector)
+        ChunkedArray.add3(vertices, tA[0], tA[1], tA[2])
+        ChunkedArray.add3(normals, tB[0], tB[1], tB[2])
+    }
+
+    for (let i = 0; i < linearSegments; ++i) {
+        ChunkedArray.add3(
+            indices,
+            vertexCount + i * 4,
+            vertexCount + (i + 1) * 4 + 1,
+            vertexCount + i * 4 + 1
+        );
+        ChunkedArray.add3(
+            indices,
+            vertexCount + i * 4,
+            vertexCount + (i + 1) * 4,
+            vertexCount + (i + 1) * 4 + 1
+        );
+
+        ChunkedArray.add3(
+            indices,
+            vertexCount + i * 4 + 2 + 1,
+            vertexCount + (i + 1) * 4 + 2 + 1,
+            vertexCount + i * 4 + 2
+        );
+        ChunkedArray.add3(
+            indices,
+            vertexCount + i * 4 + 2,
+            vertexCount + (i + 1) * 4 + 2 + 1,
+            vertexCount + (i + 1) * 4 + 2
+        );
+    }
+
+    const addedVertexCount = (linearSegments + 1) * 4
+    for (let i = 0, il = addedVertexCount; i < il; ++i) ChunkedArray.add(groups, currentGroup)
+}

src/mol-geo/geometry/mesh/builder/sheet.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  * @author David Sehnal <david.sehnal@gmail.com>
@@ -71,7 +71,7 @@ function addCap(offset: number, state: MeshBuilder.State, controlPoints: ArrayLi
 }
 
 /** set arrowHeight = 0 for no arrow */
-export function addSheet(state: MeshBuilder.State, controlPoints: ArrayLike<number>, normalVectors: ArrayLike<number>, binormalVectors: ArrayLike<number>, linearSegments: number, width: number, height: number, arrowHeight: number, startCap: boolean, endCap: boolean) {
+export function addSheet(state: MeshBuilder.State, controlPoints: ArrayLike<number>, normalVectors: ArrayLike<number>, binormalVectors: ArrayLike<number>, linearSegments: number, widthValues: ArrayLike<number>, heightValues: ArrayLike<number>, arrowHeight: number, startCap: boolean, endCap: boolean) {
     const { currentGroup, vertices, normals, indices, groups } = state
 
     let vertexCount = vertices.elementCount
@@ -84,6 +84,9 @@ export function addSheet(state: MeshBuilder.State, controlPoints: ArrayLike<numb
     }
 
     for (let i = 0; i <= linearSegments; ++i) {
+        const width = widthValues[i]
+        const height = heightValues[i]
+
         const actualHeight = arrowHeight === 0 ? height : arrowHeight * (1 - i / linearSegments);
         const i3 = i * 3
 
@@ -141,32 +144,55 @@ export function addSheet(state: MeshBuilder.State, controlPoints: ArrayLike<numb
     }
 
     for (let i = 0; i < linearSegments; ++i) {
-        for (let j = 0; j < 4; j++) {
+        // the triangles are arranged such that opposing triangles of the sheet align
+        // which prevents triangle intersection within tight curves
+        for (let j = 0; j < 2; j++) {
             ChunkedArray.add3(
                 indices,
-                vertexCount + i * 8 + 2 * j,
-                vertexCount + (i + 1) * 8 + 2 * j + 1,
-                vertexCount + i * 8 + 2 * j + 1
+                vertexCount + i * 8 + 2 * j, // a
+                vertexCount + (i + 1) * 8 + 2 * j + 1, // c
+                vertexCount + i * 8 + 2 * j + 1 // b
             );
             ChunkedArray.add3(
                 indices,
-                vertexCount + i * 8 + 2 * j,
-                vertexCount + (i + 1) * 8 + 2 * j,
-                vertexCount + (i + 1) * 8 + 2 * j + 1
+                vertexCount + i * 8 + 2 * j, // a
+                vertexCount + (i + 1) * 8 + 2 * j, // d
+                vertexCount + (i + 1) * 8 + 2 * j + 1 // c
+            );
+        }
+        for (let j = 2; j < 4; j++) {
+            ChunkedArray.add3(
+                indices,
+                vertexCount + i * 8 + 2 * j, // a
+                vertexCount + (i + 1) * 8 + 2 * j, // d
+                vertexCount + i * 8 + 2 * j + 1, // b
+            );
+            ChunkedArray.add3(
+                indices,
+                vertexCount + (i + 1) * 8 + 2 * j, // d
+                vertexCount + (i + 1) * 8 + 2 * j + 1, // c
+                vertexCount + i * 8 + 2 * j + 1, // b
             );
         }
     }
 
     if (startCap) {
+        const width = widthValues[0]
+        const height = heightValues[0]
         const h = arrowHeight === 0 ? height : arrowHeight
         addCap(0, state, controlPoints, normalVectors, binormalVectors, width, h, h)
     } else if (arrowHeight > 0) {
+        const width = widthValues[0]
+        const height = heightValues[0]
         addCap(0, state, controlPoints, normalVectors, binormalVectors, width, arrowHeight, -height)
         addCap(0, state, controlPoints, normalVectors, binormalVectors, width, -arrowHeight, height)
     }
 
     if (endCap && arrowHeight === 0) {
-        addCap(linearSegments * 3, state, controlPoints, normalVectors, binormalVectors, width, height, height)
+        const width = widthValues[linearSegments]
+        const height = heightValues[linearSegments]
+        // use negative height to flip the direction the cap's triangles are facing
+        addCap(linearSegments * 3, state, controlPoints, normalVectors, binormalVectors, width, -height, -height)
     }
 
     const addedVertexCount = (linearSegments + 1) * 8 +

src/mol-geo/geometry/mesh/builder/sphere.ts

@@ -16,7 +16,7 @@ function setSphereMat(m: Mat4, center: Vec3, radius: number) {
     return Mat4.scaleUniformly(m, Mat4.fromTranslation(m, center), radius)
 }
 
-function getSphere(detail: number) {
+export function getSphere(detail: number) {
     let sphere = sphereMap.get(detail)
     if (sphere === undefined) {
         sphere = Sphere(detail)

src/mol-geo/geometry/mesh/builder/tube.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  * @author David Sehnal <david.sehnal@gmail.com>
@@ -50,7 +50,15 @@ export function addTube(state: MeshBuilder.State, controlPoints: ArrayLike<numbe
             const t = 2 * Math.PI * j / radialSegments;
 
             add3AndScale2(surfacePoint, u, v, controlPoint, h * Math.cos(t), w * Math.sin(t))
-            add2AndScale2(normalVector, u, v, w * Math.cos(t), h * Math.sin(t))
+            if (radialSegments === 2) {
+                // add2AndScale2(normalVector, u, v, w * Math.cos(t), h * Math.sin(t))
+                Vec3.copy(normalVector, v)
+                console.log(i, t)
+                Vec3.normalize(normalVector, normalVector)
+                if (t !== 0 || i % 2 === 0) Vec3.negate(normalVector, normalVector)
+            } else {
+                add2AndScale2(normalVector, u, v, w * Math.cos(t), h * Math.sin(t))
+            }
             Vec3.normalize(normalVector, normalVector)
 
             ChunkedArray.add3(vertices, surfacePoint[0], surfacePoint[1], surfacePoint[2]);

src/mol-geo/geometry/mesh/mesh-builder.ts

@@ -101,9 +101,9 @@ export namespace MeshBuilder {
         }
     }
 
-    export function addCage(state: State, t: Mat4, cage: Cage, radius: number, detail: number) {
+    export function addCage(state: State, t: Mat4, cage: Cage, radius: number, detail: number, radialSegments: number) {
         const { vertices: va, edges: ea } = cage
-        const cylinderProps = { radiusTop: radius, radiusBottom: radius }
+        const cylinderProps = { radiusTop: radius, radiusBottom: radius, radialSegments }
         for (let i = 0, il = ea.length; i < il; i += 2) {
             Vec3.fromArray(tmpVecA, va, ea[i] * 3)
             Vec3.fromArray(tmpVecB, va, ea[i + 1] * 3)

src/mol-geo/geometry/overpaint-data.ts

@@ -24,7 +24,8 @@ export function applyOverpaintColor(array: Uint8Array, start: number, end: numbe
 }
 
 export function clearOverpaint(array: Uint8Array, start: number, end: number) {
-    array.fill(0, start, end)
+    array.fill(0, start * 4, end * 4)
+    return true
 }
 
 export function createOverpaint(count: number, overpaintData?: OverpaintData): OverpaintData {

src/mol-geo/geometry/spheres/spheres.ts

@@ -89,7 +89,7 @@ export namespace Spheres {
         const padding = getMaxSize(size)
         const { boundingSphere, invariantBoundingSphere } = calculateBoundingSphere(
             spheres.centerBuffer.ref.value, spheres.sphereCount * 4,
-            transform.aTransform.ref.value, instanceCount, padding
+            transform.aTransform.ref.value, instanceCount, padding, 4
         )
 
         return {
@@ -130,7 +130,7 @@ export namespace Spheres {
         const padding = getMaxSize(values)
         const { boundingSphere, invariantBoundingSphere } = calculateBoundingSphere(
             values.aPosition.ref.value, spheres.sphereCount * 4,
-            values.aTransform.ref.value, values.instanceCount.ref.value, padding
+            values.aTransform.ref.value, values.instanceCount.ref.value, padding, 4
         )
         if (!Sphere3D.equals(boundingSphere, values.boundingSphere.ref.value)) {
             ValueCell.update(values.boundingSphere, boundingSphere)

src/mol-geo/geometry/text/text.ts

@@ -13,7 +13,7 @@ import { Theme } from '../../../mol-theme/theme';
 import { createColors } from '../color-data';
 import { createSizes, getMaxSize } from '../size-data';
 import { createMarkers } from '../marker-data';
-import { ColorNames } from '../../../mol-util/color/tables';
+import { ColorNames } from '../../../mol-util/color/names';
 import { Sphere3D } from '../../../mol-math/geometry';
 import { calculateBoundingSphere, TextureImage, createTextureImage } from '../../../mol-gl/renderable/util';
 import { TextValues } from '../../../mol-gl/renderable/text';

src/mol-geo/primitive/cage.ts

@@ -4,6 +4,9 @@
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 
+import { Mat4, Vec3 } from '../../mol-math/linear-algebra'
+import { NumberArray } from '../../mol-util/type-helpers'
+
 export interface Cage {
     readonly vertices: ArrayLike<number>
     readonly edges: ArrayLike<number>
@@ -11,4 +14,24 @@ export interface Cage {
 
 export function createCage(vertices: ArrayLike<number>, edges: ArrayLike<number>): Cage {
     return { vertices, edges }
+}
+
+export function copyCage(cage: Cage): Cage {
+    return {
+        vertices: new Float32Array(cage.vertices),
+        edges: new Uint32Array(cage.edges)
+    }
+}
+
+const tmpV = Vec3.zero()
+
+/** Transform primitive in-place */
+export function transformCage(cage: Cage, t: Mat4) {
+    const { vertices } = cage
+    for (let i = 0, il = vertices.length; i < il; i += 3) {
+        // position
+        Vec3.transformMat4(tmpV, Vec3.fromArray(tmpV, vertices, i), t)
+        Vec3.toArray(tmpV, vertices as NumberArray, i)
+    }
+    return cage
 }

src/mol-geo/primitive/polygon.ts

@@ -8,16 +8,18 @@
  * Create 3d points for a polygon:
  * 3 for a triangle, 4 for a rectangle, 5 for a pentagon, 6 for a hexagon...
  */
-export function polygon(sideCount: number, shift: boolean) {
+export function polygon(sideCount: number, shift: boolean, radius = -1) {
     const points = new Float32Array(sideCount * 3)
-    const radius = sideCount <= 4 ? Math.sqrt(2) / 2 : 0.6
+    const r = radius === -1
+        ? (sideCount <= 4 ? Math.sqrt(2) / 2 : 0.6)
+        : radius
 
     const offset = shift ? 1 : 0
 
     for (let i = 0, il = sideCount; i < il; ++i) {
         const c = (i * 2 + offset) / sideCount * Math.PI
-        points[i * 3] = Math.cos(c) * radius
-        points[i * 3 + 1] = Math.sin(c) * radius
+        points[i * 3] = Math.cos(c) * r
+        points[i * 3 + 1] = Math.sin(c) * r
         points[i * 3 + 2] = 0
     }
     return points

src/mol-geo/primitive/primitive.ts

@@ -1,10 +1,12 @@
 /**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 
-import { Vec3 } from '../../mol-math/linear-algebra';
+import { Vec3, Mat4, Mat3 } from '../../mol-math/linear-algebra';
+import { getNormalMatrix } from '../util';
+import { NumberArray } from '../../mol-util/type-helpers';
 
 export interface Primitive {
     vertices: ArrayLike<number>
@@ -28,6 +30,14 @@ export function createPrimitive(vertices: ArrayLike<number>, indices: ArrayLike<
     return builder.getPrimitive()
 }
 
+export function copyPrimitive(primitive: Primitive): Primitive {
+    return {
+        vertices: new Float32Array(primitive.vertices),
+        normals: new Float32Array(primitive.normals),
+        indices: new Uint32Array(primitive.indices)
+    }
+}
+
 export interface PrimitiveBuilder {
     add(a: Vec3, b: Vec3, c: Vec3): void
     getPrimitive(): Primitive
@@ -56,4 +66,22 @@ export function PrimitiveBuilder(triangleCount: number): PrimitiveBuilder {
         },
         getPrimitive: () => ({ vertices, normals, indices })
     }
+}
+
+const tmpV = Vec3.zero()
+const tmpMat3 = Mat3.zero()
+
+/** Transform primitive in-place */
+export function transformPrimitive(primitive: Primitive, t: Mat4) {
+    const { vertices, normals } = primitive
+    const n = getNormalMatrix(tmpMat3, t)
+    for (let i = 0, il = vertices.length; i < il; i += 3) {
+        // position
+        Vec3.transformMat4(tmpV, Vec3.fromArray(tmpV, vertices, i), t)
+        Vec3.toArray(tmpV, vertices as NumberArray, i)
+        // normal
+        Vec3.transformMat3(tmpV, Vec3.fromArray(tmpV, normals, i), n)
+        Vec3.toArray(tmpV, normals as NumberArray, i)
+    }
+    return primitive
 }

src/mol-geo/primitive/prism.ts

@@ -9,26 +9,39 @@ import { Primitive, PrimitiveBuilder } from './primitive';
 import { polygon } from './polygon'
 import { Cage } from './cage';
 
-const on = Vec3.create(0, 0, -0.5), op = Vec3.create(0, 0, 0.5)
-const a = Vec3.zero(), b = Vec3.zero(), c = Vec3.zero(), d = Vec3.zero()
+const on = Vec3(), op = Vec3()
+const a = Vec3(), b = Vec3(), c = Vec3(), d = Vec3()
+
+export const DefaultPrismProps = {
+    height: 1,
+    topCap: true,
+    bottomCap: true,
+}
+export type PrismProps = Partial<typeof DefaultPrismProps>
 
 /**
  * Create a prism with a base of 4 or more points
  */
-export function Prism(points: ArrayLike<number>): Primitive {
+export function Prism(points: ArrayLike<number>, props?: PrismProps): Primitive {
     const sideCount = points.length / 3
     if (sideCount < 4) throw new Error('need at least 4 points to build a prism')
 
+    const { height, topCap, bottomCap } = { ...DefaultPrismProps, ...props };
+
     const count = 4 * sideCount
     const builder = PrimitiveBuilder(count)
+    const halfHeight = height * 0.5
+
+    Vec3.set(on, 0, 0, -halfHeight)
+    Vec3.set(op, 0, 0, halfHeight)
 
     // create sides
     for (let i = 0; i < sideCount; ++i) {
         const ni = (i + 1) % sideCount
-        Vec3.set(a, points[i * 3], points[i * 3 + 1], -0.5)
-        Vec3.set(b, points[ni * 3], points[ni * 3 + 1], -0.5)
-        Vec3.set(c, points[ni * 3], points[ni * 3 + 1], 0.5)
-        Vec3.set(d, points[i * 3], points[i * 3 + 1], 0.5)
+        Vec3.set(a, points[i * 3], points[i * 3 + 1], -halfHeight)
+        Vec3.set(b, points[ni * 3], points[ni * 3 + 1], -halfHeight)
+        Vec3.set(c, points[ni * 3], points[ni * 3 + 1], halfHeight)
+        Vec3.set(d, points[i * 3], points[i * 3 + 1], halfHeight)
         builder.add(a, b, c)
         builder.add(c, d, a)
     }
@@ -36,12 +49,16 @@ export function Prism(points: ArrayLike<number>): Primitive {
     // create bases
     for (let i = 0; i < sideCount; ++i) {
         const ni = (i + 1) % sideCount
-        Vec3.set(a, points[i * 3], points[i * 3 + 1], -0.5)
-        Vec3.set(b, points[ni * 3], points[ni * 3 + 1], -0.5)
-        builder.add(on, b, a)
-        Vec3.set(a, points[i * 3], points[i * 3 + 1], 0.5)
-        Vec3.set(b, points[ni * 3], points[ni * 3 + 1], 0.5)
-        builder.add(a, b, op)
+        if (topCap) {
+            Vec3.set(a, points[i * 3], points[i * 3 + 1], -halfHeight)
+            Vec3.set(b, points[ni * 3], points[ni * 3 + 1], -halfHeight)
+            builder.add(on, b, a)
+        }
+        if (bottomCap) {
+            Vec3.set(a, points[i * 3], points[i * 3 + 1], halfHeight)
+            Vec3.set(b, points[ni * 3], points[ni * 3 + 1], halfHeight)
+            builder.add(a, b, op)
+        }
     }
 
     return builder.getPrimitive()
@@ -61,29 +78,42 @@ export function PentagonalPrism() {
 
 let hexagonalPrism: Primitive
 export function HexagonalPrism() {
-    if (!hexagonalPrism) hexagonalPrism = Prism(polygon(6, true))
+    if (!hexagonalPrism) hexagonalPrism = Prism(polygon(6, false))
     return hexagonalPrism
 }
 
+let shiftedHexagonalPrism: Primitive
+export function ShiftedHexagonalPrism() {
+    if (!shiftedHexagonalPrism) shiftedHexagonalPrism = Prism(polygon(6, true))
+    return shiftedHexagonalPrism
+}
+
+let heptagonalPrism: Primitive
+export function HeptagonalPrism() {
+    if (!heptagonalPrism) heptagonalPrism = Prism(polygon(7, false))
+    return heptagonalPrism
+}
+
 //
 
 /**
  * Create a prism cage
  */
-export function PrismCage(points: ArrayLike<number>): Cage {
+export function PrismCage(points: ArrayLike<number>, height = 1): Cage {
     const sideCount = points.length / 3
 
-    // const count = 4 * sideCount
     const vertices: number[] = []
     const edges: number[] = []
 
+    const halfHeight = height * 0.5
+
     let offset = 0
 
     // vertices and side edges
     for (let i = 0; i < sideCount; ++i) {
         vertices.push(
-            points[i * 3], points[i * 3 + 1], -0.5,
-            points[i * 3], points[i * 3 + 1], 0.5
+            points[i * 3], points[i * 3 + 1], -halfHeight,
+            points[i * 3], points[i * 3 + 1], halfHeight
         )
         edges.push(offset, offset + 1)
         offset += 2
@@ -115,6 +145,6 @@ export function PentagonalPrismCage() {
 
 let hexagonalPrismCage: Cage
 export function HexagonalPrismCage() {
-    if (!hexagonalPrismCage) hexagonalPrismCage = PrismCage(polygon(6, true))
+    if (!hexagonalPrismCage) hexagonalPrismCage = PrismCage(polygon(6, false))
     return hexagonalPrismCage
 }

src/mol-geo/primitive/pyramid.ts

@@ -54,6 +54,12 @@ export function Pyramid(points: ArrayLike<number>): Primitive {
     return builder.getPrimitive()
 }
 
+let triangularPyramid: Primitive
+export function TriangularPyramid() {
+    if (!triangularPyramid) triangularPyramid = Pyramid(polygon(3, true))
+    return triangularPyramid
+}
+
 let octagonalPyramid: Primitive
 export function OctagonalPyramid() {
     if (!octagonalPyramid) octagonalPyramid = Pyramid(polygon(8, true))

src/mol-gl/_spec/renderer.spec.ts

@@ -28,11 +28,9 @@ import { createEmptyTransparency } from '../../mol-geo/geometry/transparency-dat
 function createRenderer(gl: WebGLRenderingContext) {
     const ctx = createContext(gl)
     const camera = new Camera({
-        near: 0.01,
-        far: 10000,
         position: Vec3.create(0, 0, 50)
     })
-    const renderer = Renderer.create(ctx, camera)
+    const renderer = Renderer.create(ctx)
     return { ctx, camera, renderer }
 }
 
@@ -117,7 +115,7 @@ describe('renderer', () => {
         expect(ctx.gl.getParameter(ctx.gl.VIEWPORT)[3]).toBe(48)
     })
 
-    it('points', () => {
+    it('points', async () => {
         const [ width, height ] = [ 32, 32 ]
         const gl = createGl(width, height, { preserveDrawingBuffer: true })
         const { ctx } = createRenderer(gl)
@@ -126,6 +124,7 @@ describe('renderer', () => {
         const points = createPoints()
 
         scene.add(points)
+        await scene.commit().run()
         expect(ctx.stats.bufferCount).toBe(4);
         expect(ctx.stats.textureCount).toBe(5);
         expect(ctx.stats.vaoCount).toBe(5);
@@ -133,6 +132,7 @@ describe('renderer', () => {
         expect(ctx.shaderCache.count).toBe(10);
 
         scene.remove(points)
+        await scene.commit().run()
         expect(ctx.stats.bufferCount).toBe(0);
         expect(ctx.stats.textureCount).toBe(0);
         expect(ctx.stats.vaoCount).toBe(0);

src/mol-gl/renderable/schema.ts

@@ -159,6 +159,7 @@ export const GlobalUniformSchema = {
     uPixelRatio: UniformSpec('f'),
     uViewportHeight: UniformSpec('f'),
     uViewport: UniformSpec('v4'),
+    uViewOffset: UniformSpec('v2'),
 
     uCameraPosition: UniformSpec('v3'),
     uNear: UniformSpec('f'),
@@ -167,7 +168,9 @@ export const GlobalUniformSchema = {
     uFogFar: UniformSpec('f'),
     uFogColor: UniformSpec('v3'),
 
+    uTransparentBackground: UniformSpec('i'),
     uPickingAlphaThreshold: UniformSpec('f'),
+    uInteriorDarkening: UniformSpec('f'),
 }
 export type GlobalUniformSchema = typeof GlobalUniformSchema
 export type GlobalUniformValues = Values<GlobalUniformSchema> // { [k in keyof GlobalUniformSchema]: ValueCell<any> }

src/mol-gl/renderable/util.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -80,14 +80,15 @@ export function printImageData(imageData: ImageData, scale = 1, pixelated = fals
 const v = Vec3.zero()
 const boundaryHelper = new BoundaryHelper()
 
-export function calculateInvariantBoundingSphere(position: Float32Array, positionCount: number): Sphere3D {
+export function calculateInvariantBoundingSphere(position: Float32Array, positionCount: number, stepFactor: number): Sphere3D {
+    const step = stepFactor * 3
     boundaryHelper.reset(0)
-    for (let i = 0, _i = positionCount * 3; i < _i; i += 3) {
+    for (let i = 0, _i = positionCount * 3; i < _i; i += step) {
         Vec3.fromArray(v, position, i)
         boundaryHelper.boundaryStep(v, 0)
     }
     boundaryHelper.finishBoundaryStep()
-    for (let i = 0, _i = positionCount * 3; i < _i; i += 3) {
+    for (let i = 0, _i = positionCount * 3; i < _i; i += step) {
         Vec3.fromArray(v, position, i)
         boundaryHelper.extendStep(v, 0)
     }
@@ -109,8 +110,8 @@ export function calculateTransformBoundingSphere(invariantBoundingSphere: Sphere
     return boundaryHelper.getSphere()
 }
 
-export function calculateBoundingSphere(position: Float32Array, positionCount: number, transform: Float32Array, transformCount: number, padding = 0): { boundingSphere: Sphere3D, invariantBoundingSphere: Sphere3D } {
-    const invariantBoundingSphere = calculateInvariantBoundingSphere(position, positionCount)
+export function calculateBoundingSphere(position: Float32Array, positionCount: number, transform: Float32Array, transformCount: number, padding = 0, stepFactor = 1): { boundingSphere: Sphere3D, invariantBoundingSphere: Sphere3D } {
+    const invariantBoundingSphere = calculateInvariantBoundingSphere(position, positionCount, stepFactor)
     const boundingSphere = calculateTransformBoundingSphere(invariantBoundingSphere, transform, transformCount)
     Sphere3D.expand(boundingSphere, boundingSphere, padding)
     Sphere3D.expand(invariantBoundingSphere, invariantBoundingSphere, padding)

src/mol-gl/renderer.ts

@@ -9,7 +9,7 @@ import { Camera } from '../mol-canvas3d/camera';
 
 import Scene from './scene';
 import { WebGLContext } from './webgl/context';
-import { Mat4, Vec3, Vec4 } from '../mol-math/linear-algebra';
+import { Mat4, Vec3, Vec4, Vec2 } from '../mol-math/linear-algebra';
 import { Renderable } from './renderable';
 import { Color } from '../mol-util/color';
 import { ValueCell } from '../mol-util';
@@ -38,53 +38,59 @@ interface Renderer {
     readonly props: Readonly<RendererProps>
 
     clear: () => void
-    render: (scene: Scene, variant: GraphicsRenderVariant, clear: boolean) => void
+    render: (scene: Scene, camera: Camera, variant: GraphicsRenderVariant, clear: boolean) => void
     setProps: (props: Partial<RendererProps>) => void
     setViewport: (x: number, y: number, width: number, height: number) => void
     dispose: () => void
 }
 
 export const RendererParams = {
-    backgroundColor: PD.Color(Color(0x000000)),
+    backgroundColor: PD.Color(Color(0x000000), { description: 'Background color of the 3D canvas' }),
+    transparentBackground: PD.Boolean(false, { description: 'Background opacity of the 3D canvas' }),
     pickingAlphaThreshold: PD.Numeric(0.5, { min: 0.0, max: 1.0, step: 0.01 }, { description: 'The minimum opacity value needed for an object to be pickable.' }),
+    interiorDarkening: PD.Numeric(0.5, { min: 0.0, max: 1.0, step: 0.01 }),
 
     lightIntensity: PD.Numeric(0.6, { min: 0.0, max: 1.0, step: 0.01 }),
     ambientIntensity: PD.Numeric(0.4, { min: 0.0, max: 1.0, step: 0.01 }),
 
     metalness: PD.Numeric(0.0, { min: 0.0, max: 1.0, step: 0.01 }),
-    roughness: PD.Numeric(0.4, { min: 0.0, max: 1.0, step: 0.01 }),
+    roughness: PD.Numeric(1.0, { min: 0.0, max: 1.0, step: 0.01 }),
     reflectivity: PD.Numeric(0.5, { min: 0.0, max: 1.0, step: 0.01 }),
 }
 export type RendererProps = PD.Values<typeof RendererParams>
 
 namespace Renderer {
-    export function create(ctx: WebGLContext, camera: Camera, props: Partial<RendererProps> = {}): Renderer {
+    export function create(ctx: WebGLContext, props: Partial<RendererProps> = {}): Renderer {
         const { gl, state, stats } = ctx
         const p = deepClone({ ...PD.getDefaultValues(RendererParams), ...props })
 
         const viewport = Viewport()
         const bgColor = Color.toVec3Normalized(Vec3(), p.backgroundColor)
 
-        const view = Mat4.clone(camera.view)
-        const invView = Mat4.invert(Mat4.identity(), view)
-        const modelView = Mat4.clone(camera.view)
-        const invModelView = Mat4.invert(Mat4.identity(), modelView)
-        const invProjection = Mat4.invert(Mat4.identity(), camera.projection)
-        const modelViewProjection = Mat4.mul(Mat4.identity(), modelView, camera.projection)
-        const invModelViewProjection = Mat4.invert(Mat4.identity(), modelViewProjection)
+        const view = Mat4()
+        const invView = Mat4()
+        const modelView = Mat4()
+        const invModelView = Mat4()
+        const invProjection = Mat4()
+        const modelViewProjection = Mat4()
+        const invModelViewProjection = Mat4()
+
+        const viewOffset = Vec2()
 
         const globalUniforms: GlobalUniformValues = {
             uModel: ValueCell.create(Mat4.identity()),
-            uView: ValueCell.create(camera.view),
+            uView: ValueCell.create(view),
             uInvView: ValueCell.create(invView),
             uModelView: ValueCell.create(modelView),
             uInvModelView: ValueCell.create(invModelView),
             uInvProjection: ValueCell.create(invProjection),
-            uProjection: ValueCell.create(Mat4.clone(camera.projection)),
+            uProjection: ValueCell.create(Mat4()),
             uModelViewProjection: ValueCell.create(modelViewProjection),
             uInvModelViewProjection: ValueCell.create(invModelViewProjection),
 
-            uIsOrtho: ValueCell.create(camera.state.mode === 'orthographic' ? 1 : 0),
+            uIsOrtho: ValueCell.create(1),
+            uViewOffset: ValueCell.create(viewOffset),
+
             uPixelRatio: ValueCell.create(ctx.pixelRatio),
             uViewportHeight: ValueCell.create(viewport.height),
             uViewport: ValueCell.create(Viewport.toVec4(Vec4(), viewport)),
@@ -96,14 +102,16 @@ namespace Renderer {
             uRoughness: ValueCell.create(p.roughness),
             uReflectivity: ValueCell.create(p.reflectivity),
 
-            uCameraPosition: ValueCell.create(Vec3.clone(camera.state.position)),
-            uNear: ValueCell.create(camera.state.near),
-            uFar: ValueCell.create(camera.state.far),
-            uFogNear: ValueCell.create(camera.state.fogNear),
-            uFogFar: ValueCell.create(camera.state.fogFar),
+            uCameraPosition: ValueCell.create(Vec3()),
+            uNear: ValueCell.create(1),
+            uFar: ValueCell.create(10000),
+            uFogNear: ValueCell.create(1),
+            uFogFar: ValueCell.create(10000),
             uFogColor: ValueCell.create(bgColor),
 
+            uTransparentBackground: ValueCell.create(p.transparentBackground ? 1 : 0),
             uPickingAlphaThreshold: ValueCell.create(p.pickingAlphaThreshold),
+            uInteriorDarkening: ValueCell.create(p.interiorDarkening),
         }
         const globalUniformList = Object.entries(globalUniforms)
 
@@ -153,7 +161,7 @@ namespace Renderer {
             }
         }
 
-        const render = (scene: Scene, variant: GraphicsRenderVariant, clear: boolean) => {
+        const render = (scene: Scene, camera: Camera, variant: GraphicsRenderVariant, clear: boolean) => {
             ValueCell.update(globalUniforms.uModel, scene.view)
             ValueCell.update(globalUniforms.uView, camera.view)
             ValueCell.update(globalUniforms.uInvView, Mat4.invert(invView, camera.view))
@@ -165,12 +173,13 @@ namespace Renderer {
             ValueCell.update(globalUniforms.uInvModelViewProjection, Mat4.invert(invModelViewProjection, modelViewProjection))
 
             ValueCell.update(globalUniforms.uIsOrtho, camera.state.mode === 'orthographic' ? 1 : 0)
+            ValueCell.update(globalUniforms.uViewOffset, camera.viewOffset.enabled ? Vec2.set(viewOffset, camera.viewOffset.offsetX * 16, camera.viewOffset.offsetY * 16) : Vec2.set(viewOffset, 0, 0))
 
             ValueCell.update(globalUniforms.uCameraPosition, camera.state.position)
-            ValueCell.update(globalUniforms.uFar, camera.state.far)
-            ValueCell.update(globalUniforms.uNear, camera.state.near)
-            ValueCell.update(globalUniforms.uFogFar, camera.state.fogFar)
-            ValueCell.update(globalUniforms.uFogNear, camera.state.fogNear)
+            ValueCell.update(globalUniforms.uFar, camera.far)
+            ValueCell.update(globalUniforms.uNear, camera.near)
+            ValueCell.update(globalUniforms.uFogFar, camera.fogFar)
+            ValueCell.update(globalUniforms.uFogNear, camera.fogNear)
 
             globalUniformsNeedUpdate = true
             state.currentRenderItemId = -1
@@ -185,7 +194,7 @@ namespace Renderer {
 
             if (clear) {
                 if (variant === 'color') {
-                    state.clearColor(bgColor[0], bgColor[1], bgColor[2], 1.0)
+                    state.clearColor(bgColor[0], bgColor[1], bgColor[2], p.transparentBackground ? 0 : 1)
                 } else {
                     state.clearColor(1, 1, 1, 1)
                 }
@@ -198,7 +207,7 @@ namespace Renderer {
                     if (r.state.opaque) renderObject(r, variant)
                 }
 
-                state.blendFunc(gl.SRC_ALPHA, gl.ONE_MINUS_SRC_ALPHA)
+                state.blendFuncSeparate(gl.SRC_ALPHA, gl.ONE_MINUS_SRC_ALPHA, gl.ONE, gl.ONE)
                 state.enable(gl.BLEND)
                 for (let i = 0, il = renderables.length; i < il; ++i) {
                     const r = renderables[i]
@@ -218,7 +227,7 @@ namespace Renderer {
             clear: () => {
                 state.depthMask(true)
                 state.colorMask(true, true, true, true)
-                state.clearColor(bgColor[0], bgColor[1], bgColor[2], 1.0)
+                state.clearColor(bgColor[0], bgColor[1], bgColor[2], p.transparentBackground ? 0 : 1)
                 gl.clear(gl.COLOR_BUFFER_BIT | gl.DEPTH_BUFFER_BIT)
             },
             render,
@@ -228,11 +237,19 @@ namespace Renderer {
                     p.pickingAlphaThreshold = props.pickingAlphaThreshold
                     ValueCell.update(globalUniforms.uPickingAlphaThreshold, p.pickingAlphaThreshold)
                 }
+                if (props.interiorDarkening !== undefined && props.interiorDarkening !== p.interiorDarkening) {
+                    p.interiorDarkening = props.interiorDarkening
+                    ValueCell.update(globalUniforms.uInteriorDarkening, p.interiorDarkening)
+                }
                 if (props.backgroundColor !== undefined && props.backgroundColor !== p.backgroundColor) {
                     p.backgroundColor = props.backgroundColor
                     Color.toVec3Normalized(bgColor, p.backgroundColor)
                     ValueCell.update(globalUniforms.uFogColor, Vec3.copy(globalUniforms.uFogColor.ref.value, bgColor))
                 }
+                if (props.transparentBackground !== undefined && props.transparentBackground !== p.transparentBackground) {
+                    p.transparentBackground = props.transparentBackground
+                    ValueCell.update(globalUniforms.uTransparentBackground, p.transparentBackground ? 1 : 0)
+                }
                 if (props.lightIntensity !== undefined && props.lightIntensity !== p.lightIntensity) {
                     p.lightIntensity = props.lightIntensity
                     ValueCell.update(globalUniforms.uLightIntensity, p.lightIntensity)

src/mol-gl/scene.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
@@ -12,6 +12,8 @@ import { Object3D } from './object3d';
 import { Sphere3D } from '../mol-math/geometry';
 import { Vec3 } from '../mol-math/linear-algebra';
 import { BoundaryHelper } from '../mol-math/geometry/boundary-helper';
+import { RuntimeContext, Task } from '../mol-task';
+import { AsyncQueue } from '../mol-util/async-queue';
 
 const boundaryHelper = new BoundaryHelper();
 function calculateBoundingSphere(renderables: Renderable<RenderableValues & BaseValues>[], boundingSphere: Sphere3D): Sphere3D {
@@ -40,17 +42,11 @@ function renderableSort(a: Renderable<RenderableValues & BaseValues>, b: Rendera
     const drawProgramIdB = b.getProgram('color').id
     const materialIdA = a.materialId
     const materialIdB = b.materialId
-    const zA = a.values.boundingSphere.ref.value.center[2]
-    const zB = b.values.boundingSphere.ref.value.center[2]
 
     if (drawProgramIdA !== drawProgramIdB) {
         return drawProgramIdA - drawProgramIdB // sort by program id to minimize gl state changes
     } else if (materialIdA !== materialIdB) {
         return materialIdA - materialIdB // sort by material id to minimize gl state changes
-    } else if (zA !== zB) {
-        return a.state.opaque
-            ? zA - zB // when opaque, draw closer elements first to minimize overdraw
-            : zB - zA // when transparent, draw elements last to maximize partial visibility
     } else {
         return a.id - b.id;
     }
@@ -60,10 +56,13 @@ interface Scene extends Object3D {
     readonly count: number
     readonly renderables: ReadonlyArray<Renderable<RenderableValues & BaseValues>>
     readonly boundingSphere: Sphere3D
+    readonly isCommiting: boolean
 
     update: (objects: ArrayLike<GraphicsRenderObject> | undefined, keepBoundingSphere: boolean) => void
-    add: (o: GraphicsRenderObject) => Renderable<any>
+    add: (o: GraphicsRenderObject) => void // Renderable<any>
     remove: (o: GraphicsRenderObject) => void
+    syncCommit: () => void
+    commit: () => Task<void>
     has: (o: GraphicsRenderObject) => boolean
     clear: () => void
     forEach: (callbackFn: (value: Renderable<RenderableValues & BaseValues>, key: GraphicsRenderObject) => void) => void
@@ -74,15 +73,63 @@ namespace Scene {
         const renderableMap = new Map<GraphicsRenderObject, Renderable<RenderableValues & BaseValues>>()
         const renderables: Renderable<RenderableValues & BaseValues>[] = []
         const boundingSphere = Sphere3D.zero()
+
         let boundingSphereDirty = true
 
         const object3d = Object3D.create()
 
+        const add = (o: GraphicsRenderObject) => {
+            if (!renderableMap.has(o)) {
+                const renderable = createRenderable(ctx, o)
+                renderables.push(renderable)
+                renderableMap.set(o, renderable)
+                boundingSphereDirty = true
+                return renderable;
+            } else {
+                console.warn(`RenderObject with id '${o.id}' already present`)
+                return renderableMap.get(o)!
+            }
+        }
+
+        const remove = (o: GraphicsRenderObject) => {
+            const renderable = renderableMap.get(o)
+            if (renderable) {
+                renderable.dispose()
+                renderables.splice(renderables.indexOf(renderable), 1)
+                renderableMap.delete(o)
+                boundingSphereDirty = true
+            }
+        }
+
+        const commitQueue = new AsyncQueue<any>();
+        const toAdd: GraphicsRenderObject[] = []
+        const toRemove: GraphicsRenderObject[] = []
+
+        type CommitParams = { toAdd: GraphicsRenderObject[], toRemove: GraphicsRenderObject[] }
+
+        const step = 100
+        const handle = async (ctx: RuntimeContext, arr: GraphicsRenderObject[], fn: (o: GraphicsRenderObject) => void, message: string) => {
+            for (let i = 0, il = arr.length; i < il; i += step) {
+                if (ctx.shouldUpdate) await ctx.update({ message, current: i, max: il })
+                for (let j = i, jl = Math.min(i + step, il); j < jl; ++j) {
+                    fn(arr[j])
+                }
+            }
+        }
+
+        const commit = async (ctx: RuntimeContext, p: CommitParams) => {
+            await handle(ctx, p.toRemove, remove, 'Removing GraphicsRenderObjects')
+            await handle(ctx, p.toAdd, add, 'Adding GraphicsRenderObjects')
+            if (ctx.shouldUpdate) await ctx.update({ message: 'Sorting GraphicsRenderObjects' })
+            renderables.sort(renderableSort)
+        }
+
         return {
             get view () { return object3d.view },
             get position () { return object3d.position },
             get direction () { return object3d.direction },
             get up () { return object3d.up },
+            get isCommiting () { return commitQueue.length > 0 },
 
             update(objects, keepBoundingSphere) {
                 Object3D.update(object3d)
@@ -100,27 +147,35 @@ namespace Scene {
                 if (!keepBoundingSphere) boundingSphereDirty = true
             },
             add: (o: GraphicsRenderObject) => {
-                if (!renderableMap.has(o)) {
-                    const renderable = createRenderable(ctx, o)
-                    renderables.push(renderable)
-                    renderables.sort(renderableSort)
-                    renderableMap.set(o, renderable)
-                    boundingSphereDirty = true
-                    return renderable;
-                } else {
-                    console.warn(`RenderObject with id '${o.id}' already present`)
-                    return renderableMap.get(o)!
-                }
+                toAdd.push(o)
             },
             remove: (o: GraphicsRenderObject) => {
-                const renderable = renderableMap.get(o)
-                if (renderable) {
-                    renderable.dispose()
-                    renderables.splice(renderables.indexOf(renderable), 1)
-                    renderables.sort(renderableSort)
-                    renderableMap.delete(o)
-                    boundingSphereDirty = true
-                }
+                toRemove.push(o)
+            },
+            syncCommit: () => {
+                for (let i = 0, il = toRemove.length; i < il; ++i) remove(toRemove[i])
+                toRemove.length = 0
+                for (let i = 0, il = toAdd.length; i < il; ++i) add(toAdd[i])
+                toAdd.length = 0
+                renderables.sort(renderableSort)
+            },
+            commit: () => {
+                const params = { toAdd: [ ...toAdd ], toRemove: [ ...toRemove ] }
+                toAdd.length = 0
+                toRemove.length = 0
+
+                return Task.create('Commiting GraphicsRenderObjects', async ctx => {
+                    const removed = await commitQueue.enqueue(params);
+                    if (!removed) return;
+
+                    try {
+                        await commit(ctx, params);
+                    } finally {
+                        commitQueue.handled(params);
+                    }
+                }, () => {
+                    commitQueue.remove(params);
+                })
             },
             has: (o: GraphicsRenderObject) => {
                 return renderableMap.has(o)