84 Commits

Author SHA1 Message Date
Thomas Holder
abc307745d iterate: Add explicit_valence and explicit_degree (#227) 2022-03-11 17:37:26 -05:00
Jarrett Johnson
af9630b95b Remove PyMOLGlobals typedef 2020-10-16 11:18:59 +02:00
Thomas Holder
82881264bc get_click_string: support any object type
- report `type` and `index` for non-molecular objects
- report `bond`
- expose to Python
2020-07-03 14:54:43 +02:00
Thomas Holder
6f11b62566 PYMOL-3410 Remove Python 2 support 2020-06-05 09:13:06 +02:00
Thomas Holder
d2b93e011f remove MacPyMOL 2019-03-29 13:17:35 +01:00
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
520bf2a72a 1.9.0.0
* use PyMOL 2.0 setting defaults
* L > residues (oneletter)
* fix py3 crash in "A > copy to object"
* fix scene object visibility with hidden groups
* fix "ending" after loading movie session
2017-10-18 17:21:19 +00:00
Thomas Holder
c546b591ad oneletter, wire/licorice, copy_to
* expose "oneletter" to label/iterate
* sequence viewer: MSE=M SEC=U
* wire/licorice rep aliases
* menu: A > copy to object
* new commands: copy_to, uniquify
* fix slow 'extract' performance
2017-09-13 07:16:02 +00:00
Thomas Holder
9f53f30e47 segi, resn, name of arbitrary length; settings in iterate/alter
* support segi, resn and name of arbitrary string length
* expose settings to iterate/alter via "s.<name>"
* Python 3 compatibility for champ module
* apbs_tools: apply fixes from Pymol-script-repo
2015-12-14 19:11:12 +00:00
Thomas Holder
92179cf33f pdbml, pdbqt, cml, get_object_ttt, ...
* new filetypes: pdbml, pdbqt, cml
* cell/symmetry: accept alpha=beta=gamma=0.0 as 90.0
* leave unknown protons as -1 instead of 0 (lonepair), fixes vdw assingment for unknown elements (1.8 instead of 0.5)
* reimplement reading full sequence from mmCIF. Only with cif_use_auth=off and retain_order=off. Fill in missing CA atoms for polypeptides.
* new API function cmd.get_object_ttt()
* APBS Plugin: --whitespace argument for pdb2pqr
* fix scene next/previous, was broken on Windows 10
* fix split_states with non-unique titles
* fix "File > Run" fails if path has spaces
2015-10-06 18:15:01 +00:00
Thomas Holder
dad194ad0f Restore scenes "disable" recall behavior...
- scenes: Restore the old behavior that when recalling a scene, all objects
  which were not present when storing the scene are disabled.
- fix auto-complete for filenames with spaces
- fix an object menu panel group ordering problem

Refactoring:
- remove unused variables (Partly applies https://sourceforge.net/p/pymol/bugs/166/)
- lots of: char* -> const char*
- remove inline Parse functions, simplify ParseFloat3List
- make functions static
2015-04-09 21:35:38 +00:00
Thomas Holder
5cbfe6b0d4 fix invalid memory access during PyMOL_Stop
- https://sourceforge.net/p/pymol/bugs/162/
  - Free ShaderMgr after Scene
  - check (G != NULL) in MainOnExit
- https://sourceforge.net/p/pymol/bugs/161/
  apply clang logical-op-parentheses suggestion
- more `const char *` arguments refactoring
2015-03-16 18:58:36 +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
19e6d3b17a 1.7.3.0 (unstable/experimental)
* sync various pieces of code with Incentive PyMOL
* faster iterate/alter implementation ported from Incentive PyMOL
* experimental mmCIF write support (atoms only)
* partial multi-letter chain support
* super: use guide instead of CA, enables nuc acid alignment
* fix movie panel not shown until resize
* eliminate some deprecated parsing modes
* python: convert some files to absolute_import
* --help and --version
* dynamic_measures refactoring, fixes duplicated IDs bug
* get_type returns object:alignment and object:ramp
* new "command" Wizard ported from Incentive PyMOL
* remove obsolete contrib/sglite and contrib/modules
2014-09-05 14:27:50 +00:00
Thomas Holder
67028fe2bc version bump: pymol 1.6
* improved rendering performance using shaders, including
   dynamically updated shaders based on settings
   (see data/shaders directory)

 * implemented shaders for menus, labels, selection indicators,
   background, and other graphics that were not using shaders.

 * consolidated textures used for labels and selection indicators
   to one texture, which helps performance

 * added memory checking to help avoid crashing when memory is
   low or not available

 * cleaned up code base, took out extraneous preprocessor code and
   code that was not used.

 * refactor pmg_tk.Settings

 * Do not clear atom names with chempy.champ.assign.amber99

 * fix some plugin manager exception handling

 * fix create with name=None

 * Plugin override search path: Always include "startup"
   from installation directory in plugin search path

 * Movie > Program > Scene Loop > Nutate > by degrees

 * ObjectMeshRenderImpl refactoring: color isomesh and isodot with
   mesh_color and dot_color settings

 * merging alignment objects: eliminate orphaned atoms

 * fix cealign alignment object creation: rms_cur arguments swapped

 * improved the alignto command to take additional keyword arguments
   which get passed to the used method -> object=aln supported now

 * remove _PYMOL_MODULE constant

 * fix LITERAL mode command parsing: ignore leading whitespace
2013-03-22 21:48:17 +00:00
Jason Vertrees
a5f943ee50 pymol-v1.5.0.1 2012-02-13 19:02:02 +00:00
Jason Vertrees
d60857358d naive ray tracing with volumes; transparent (and ray traceable) ribbons; fixes 2011-04-18 23:28:43 +00:00
Jason Vertrees
2b9d727c61 PyMOL v1.4b1 2011-04-01 21:22:09 +00:00
Jason Vertrees
ebaee1f06f changing comment style for builds 2010-12-20 15:50:37 +00:00
herc111
fa84d85bfc Updated copyrights, email addresses, web site url's and other references
to use Schrodinger, LLC.
2010-01-09 09:16:30 +00:00
wdelano
176380dd86 2009-09-26 00:35:29 +00:00
wdelano
4434c0a611 2009-09-23 01:24:52 +00:00
wdelano
9a6e050ada 2009-09-23 00:24:59 +00:00
wdelano
ecf9825aa3 2009-09-23 00:06:26 +00:00
wdelano
bd11488379 exposing pseudoatom 2009-09-22 23:54:57 +00:00
wdelano
5603bd3a43 mac stuff 2009-07-02 21:21:39 +00:00
wdelano
e1510a777a reindent part 2 2009-06-14 22:20:57 +00:00
wdelano
20c681efc0 resolving compiler warnings 2009-03-14 23:50:39 +00:00
wdelano
8fbb88d036 2008-05-03 00:06:29 +00:00
wdelano
db7b6cb04f 2008-04-26 00:47:20 +00:00
wdelano
81b1628b7e 2008-04-01 00:21:28 +00:00
wdelano
b43a07762b 2008-03-09 07:37:15 +00:00
wdelano
6bc417eb1e 2008-03-08 05:46:52 +00:00
wdelano
5f4b3098b9 2008-02-07 23:46:04 +00:00
wdelano
f8b464af0b 2008-01-25 02:21:04 +00:00
wdelano
977906eee2 2008-01-21 02:26:01 +00:00
wdelano
311ed33648 2008-01-21 01:53:38 +00:00
wdelano
31031fdac5 2007-10-22 22:23:56 +00:00
wdelano
fa26fc83dc 2007-10-22 22:11:25 +00:00
wdelano
e4f351e136 2007-10-16 01:40:44 +00:00
wdelano
96c1023274 2007-08-30 23:02:49 +00:00
wdelano
012ab17b66 2007-05-10 19:45:39 +00:00
wdelano
ad79e04eb0 2007-05-02 10:42:44 +00:00
wdelano
e92ddfef06 2007-03-21 02:15:56 +00:00
wdelano
aa08b6cd4e 2007-03-05 21:05:59 +00:00
wdelano
27b92db703 2006-11-16 19:05:13 +00:00
wdelano
7397bcc072 2006-04-04 01:37:51 +00:00
wdelano
fc648acb19 2006-04-03 22:22:51 +00:00
wdelano
b465365c82 *** empty log message *** 2006-03-28 04:06:03 +00:00
wdelano
8679b1f02f *** empty log message *** 2006-03-28 02:52:12 +00:00