24 Commits

Author SHA1 Message Date
Jarrett Johnson
fbfda4a257 Replace NULL with nullptr 2024-05-20 09:07:33 -04:00
Jarrett Johnson
1180fec349 Replace makeshift C++17 with standard 2024-04-10 12:31:16 -04:00
Thomas Holder
d59041b68c enum cAtomProtected_* (#316) 2023-09-25 12:18:38 -04:00
Jarrett Johnson
65835f9991 Remove OOMac 2021-07-07 12:03:25 -04:00
Thomas Holder
10af8bd0b9 Refactor ObjectMolecule::Neighbor access
- Make ObjectMolecule::Neighbor private
- Use AtomNeighbors or ObjectMolecule::getNeighborArray
- Eliminate ObjectMoleculeUpdateNeighbors
2021-04-28 04:34:33 -04:00
Thomas Holder
9e5b765e60 sculpt_iterate: state=0 for all states 2021-02-11 19:14:45 +01:00
Thomas Holder
68a18a3e09 CoordSet refactoring/cleanup
- Remove unused CoordSet::appendIndices()
- Simplify ObjectMoleculeDummyNew
- Simplify ObjectMoleculeSort
- Turn atom_state_setting_id into a method
- Consolidate CoordSetAdjustAtmIdx and CoordSetPurge
- Convert IdxToAtm and AtmToIdx to std::vector
- Eliminate CoordSet::NAtIndex
- Use setNIndex() where possible
2021-01-14 14:15:44 +01:00
Thomas Holder
f8d4751a79 Fix PYMOL-3574 dynamic_measures + clean/sculpt
Update dynamic measures:
- After cmd.update(), e.g. called from "clean"
- During sculpting
2020-12-03 18:25:51 +01:00
Jarrett Johnson
4431dd0ce2 Settings copied on object copy 2020-10-16 11:07:17 +02:00
Thomas Holder
cc69c21605 refactor: use more atmToIdx() and coordPtr() 2020-03-13 09:16:52 +01:00
Thomas Holder
737cd4f65f CObject::getCurrentState refactoring
fixes:
PYMOL-3388
PYMOL-3390
PYMOL-3391
2020-03-13 09:09:38 +01:00
Thomas Holder
4f50d7568a eliminate pymol::vla non-const legacy VLA cast
Avoid assignment of pymol::vla<T> return values to T*.

Refactoring to facilitate this:
- const-correctness (const T* cast still works)
- .data()
- T* -> pymol::vla<T> function arguments
2019-09-23 15:56:55 +02:00
Nandini Naidu
d436482a33 Updated CShaker class 2019-08-30 11:55:32 +02:00
Nandini Naidu
5514db474c updated CSculpt class 2019-08-30 11:47:04 +02:00
Thomas Holder
723166140a PYMOL-3219 eliminate _PYMOL_INLINE 2019-03-29 13:37:41 +01:00
Jarrett Johnson
37f95ef227 ObjectMolecule proper C++ inheritance 2019-03-29 13:04:12 +01:00
Thomas Holder
b59ce09d8a refactor: pymol::malloc<T>
- use typed/namespaced malloc wrapper
- remove Alloc et al.
- remove mmalloc et al.
- remove CINTERFACE define
2019-02-21 17:41:58 +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
999ceebbe8 1.8.3.2
* experimental MMTF load support
* map export in CCP4 format
* SDF V3000 import/export support
* refactor molecular file formats export: Unified handling of PDB, PQR, mmCIF, MOL2, SDF, XYZ, MAE
* PLY geometry import (as CGO)
* new command: unset_deep
* new setting: cartoon_all_alt: Create cartoon for every alt code
* stick_h_scale: default=1.0 (was: 0.4) but remove dependency on negative stick_radius
* auto_show_classified: Visualize small (< 50 atoms) polymer classified molecules like organic
* bymol selection operator: ignore zero-order bonds
* menu: isomesh/surface negative color
* improve alignment of residues with unknown resn (e.g. ligands):
  give a match score of 5 to perfect matches of unknown residue codes.
  Previously, those got match score -1.
* remove broken and obsolete "PMO" file support
* use "label_digits" setting with "label" command
* do not resize window when loading a session file
* fix ignored SCALE w/ identity rotation (e.g. 1WAP)
* fix "scene auto, clear" (Scene > Delete)
* new setting: pick_shading: do flat shading for programmable image color analysis
* experimental cmd.raw_image_callback: post cmd.draw() callback
2016-08-30 19:14:39 +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
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
e274a46085 fast CIF loading, 1.7.3.1 (unstable/experimental)
* fast PDBx/mmCIF and core CIF loading in C++
* new connect_mode=4 does bonding with components.cif dictionary
  (mmCIF only, components.cif needs to be present in current
  directory)
* gray out residues in the sequence viewer that are missing from the
  current state; Read missing residues from mmCIF files
  (_pdbx_unobs_or_zero_occ_residues records) so that they show up in
  the sequence viewer
* add spider map reading support
* load "map" as ccp4 instead of throwing "ambiguous" error
* xyz write support
* Improve right-button zoom: use origin instead of clipping slab
  center as depth indicator, fixes zoom speed when far clipping plane
  is very far away
* don't use dynamic_width for nonbonded rep
2014-10-16 20:14:27 +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