17 Commits

Author SHA1 Message Date
Thomas Holder
07435800fc pbc_wrap/pbc_unwrap, smooth+intra_fit pbc support
- new `pbc_wrap` and `pbc_unwrap` commands
- `intra_fit pbc=1` (default) automatically unwraps and rewraps
- `smooth pbc=1` (default) automatically unwraps and rewraps
- Changes CoordSetRealToFrac/CoordSetFracToReal to take the
  premultiplied state matrix into account
2021-03-26 14:04:35 +01:00
Thomas Holder
c80a21a7ec Refactor Vector.h inline functions as templates
- Eliminate duplicate implementations for type `double`
- Remove unused `inline_within3fsq`
2021-03-26 13:49:28 +01:00
Thomas Holder
dc2aff4133 Refactor: Doxygen comments, ObjectMoleculeUpdateNeighbors
- Use proper doxygen syntax for all function comments
- ObjectMoleculeUpdateNeighbors allow const argument
- Remove obsolete ObjectMolecule::BondCounter
2021-01-14 15:23:06 +01:00
Thomas Holder
dd30fad812 PYMOL-3567 Use JAMA::Eigenvalue instead of eispack
- Fixes "orient"
- Remove eispack code
- Remove unused MatrixFilter
2020-12-03 18:10:46 +01:00
Thomas Holder
04ed5ab189 PYMOL-3508 Curved cartoon_cylindrical_helices
- cartoon_cylindrical_helices=1 now generates curved cylinders
- The old straight helices mode is now cartoon_cylindrical_helices=2
- Per-selection support with `cartoon cylinder, sele`
- Cylinder quality is `cartoon_loop_quality * 2`

Closes https://github.com/schrodinger/pymol-open-source/issues/131
2020-09-22 13:03:55 +02:00
Thomas Holder
e58d6ac207 Fix warning: -Wimplicit-int-float-conversion
implicit conversion from 'int' to 'float' changes value from
2147483647 to 2147483648 [-Wimplicit-int-float-conversion]
2020-07-03 14:55:52 +02:00
Thomas Holder
55302e9aa2 MAXFLOAT -> FLT_MAX 2019-05-16 20:14:19 +02:00
Jarrett Johnson
53231a4553 PYMOL-3146 Remove C booleans macros 2018-11-15 16:36:18 +01:00
Thomas Holder
f21c61958e Graphics refactoring, ported from Incentive PyMOL 2018-07-03 20:19:12 +02:00
Thomas Holder
4bbe42513c stick_round_nub, UTF-8, display_scale_factor, ...
* stick_round_nub for COLLADA export
* UTF-8 in feedback
* display_scale_factor (ported from Incentive PyMOL)
* dx map import: support "type float" and skewed delta
2018-02-28 13:16:16 +00:00
Thomas Holder
d0d46b9a42 PyMOL 1.8.2.0
- fix/silence various compiler warnings
- partly fixes sf#177, sf#178
- fix crash when loading PSE with bg_image_filename
2016-04-19 22:02:24 +00:00
Thomas Holder
49410f0ac1 mmcif: match pdb1, pdb2, ... files with assembly generation
- fix handling of _pdbx_struct_assembly_gen with repeated asym_id
- create assembly for multi-state objects
- no pdb_insure_orthogonal for assemblies

Also:
- fix "File > Run"
- some "const correctness" refactoring
- experimental pymol.querying.get_object_ttt
2015-07-02 21:04:32 +00:00
Thomas Holder
82c677e8c9 1.7.7.1 (unstable/experimental)
* change default (!) of "ignore_case" setting to off. Case insensitve
  identifier matching is not practical anymore with large structures
  which use upper and lower case chain identifiers.

* new setting "assembly" to load assemblies from mmCIF as multi-state
  objects with all_states=1

* new setting "cif_use_auth" controls whether mmCIF "auth" identifiers
  are used or not (on by default)

* mmCIF "CA/P ATOMS ONLY" chains: set atom-level cartoon_trace_atoms
  and ribbon_trace_atoms

* CIF discrete and irregular multi-model loading support

* support "pdb_honor_model_number" setting for CIF

* load multiple objects ("data_" blocks) from one CIF file (multiplex=-1)

* don't store AtmToIdx, DiscreteAtmToIdx or DiscreteCSet to PSE
  (unless pse_export_version <= 1.76)
2015-05-20 18:26:53 +00:00
Thomas Holder
22fdfe3e81 fixed roving detail/density demos, removed unused code
* fixed roving density and roving detail demos (regression from last commit)
  http://sourceforge.net/p/pymol/bugs/156
* fix "narrowing conversion" C++ errors
* removed unused code and preprocessors:
  _PYMOL_GL_DRAWARRAYS
  _PYMOL_GL_CALLLISTS
  _PYMOL_CGO_DRAWARRAYS
  _PYMOL_CGO_DRAWBUFFERS
  OPENGL_ES_1 
  OPENGL_ES_2
* removed deprecated "register" specifier
2015-03-13 22:19:47 +00:00
Thomas Holder
9bb5c2d971 1.7.5.0 (unstable/experimental)
* mmCIF _atom_sites.fract_transf support (SCALEn equivalent)
* Complete port of scenes to C++
* warn user if setting a setting on the wrong level
* cmd.extendaa: shortcut for cmd.extend with argument auto-completion
* reduced memory footprint of AtomInfoType
* expose "reps" to iterate/alter
* expose "protons" to iterate/alter
* adaptive cartoon quality and sampling, depending on number of atoms
* fix ring center color with cartoon_ring_color=default
* make SelectorGetTmp strictly molecular, fixes for example "dss" with group names
* fix "copy" can cause crash
* fix "custom" selection operator
* consider spec_count in shaders
* don't invalidate shaders for lighting settings
* don't disable shaders for all Intel chips
* don't touch sphere_mode when disabling shaders
* map_new buffer == -1 -> gaussian_resolution
* fix all_states picking
* remove cylinder_shader_ff_workaround and cylinders_shader_filter_faces
* remove unused gl_ambient setting
* fix Tcl/Tk menu settings logging
* fix: grid mode scales down label size incorrectly
* fix: no animate argument for cmd.origin
* fix side_chain_helper for hetatm polymer atoms
* fix .mmd export
* refactor many function to take "const" pointer arguments
2015-03-12 17:44:19 +00:00
Thomas Holder
4dd7c7ffd4 SCALEn, numpy, set_state_order, ...
* ignore SCALEn if CRYST1 is 1x1x1 or invalid
* new/refactored API functions for accessing coordinates and maps as numpy arrays
* new API function: cmd.set_state_order
* Session file (PSE) support for callback objects
* fix/silence many compiler warnings
* fix bg_rgb_top/bg_rgb_bottom side effects
* revert "fix setting surface_circumscribe"
* delete some obsolete files
2014-09-17 19:17:56 +00:00
Thomas Holder
f42840260b c++ for all PyMOL c files
- renaming files c -> cpp
- c++ specific syntax (::)
2014-09-08 13:42:11 +00:00