Commits · 542653d3497dbeae6fb2353b85025403ac1295ee · schwede / openstructure · GitLab

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May 21, 2012
- Added EntityHandle::GetAtomPosList · 542653d3
  Niklaus Johner authored 12 years ago
  542653d3
- Added a function to calculate the distance-RMSD from a trajectory · 610921c6
  Niklaus Johner authored 12 years ago
  
  610921c6
- Added functions to calculate the distance matrix from a trajectory · 15f0a714
  Niklaus Johner authored 12 years ago
  15f0a714
- Added function to calculate an RMSD matrix from a trajectory · f2bb4a63
  Niklaus Johner authored 13 years ago
  
  f2bb4a63
- Added python module trajectory_analysis.py with a function · 6e657c15
  Niklaus Johner authored 13 years ago
  6e657c15
- In function read_frame, corrected periodic cell size and angles read when reading a dcd · 0c7d1e73
  Niklaus Johner authored 13 years ago
  0c7d1e73
May 16, 2012
- pimping docu for CopyModified · 0757e545
  BIOPZ-Haas Juergen authored 12 years ago
  
  0757e545
- fixing typo in export of ResidueBase, moving property closer to function · 0aa57ac8
  BIOPZ-Haas Juergen authored 12 years ago
  
  0aa57ac8
- remove with statement in xmlrunner · d89ff759
  Tobias Schmidt authored 13 years ago
  
  d89ff759
May 14, 2012
- fix compilation with OPTIMIZE=0 · f23de855
  Marco Biasini authored 12 years ago
  
  f23de855
- fix compilation with ENABLE_IMG=0 · 75e541c7
  Marco Biasini authored 12 years ago
  
  75e541c7
- Ifdef for boost::filesystem::filename · ea6782a0
  Valerio Mariani authored 12 years ago
  
  ea6782a0
May 10, 2012
- store original pdb chain name as generic property · 2cd8c57e
  Marco Biasini authored 13 years ago
  
  2cd8c57e
- export MMCifInfoStructRef.GetID · bc6dd70a
  Marco Biasini authored 13 years ago
  
  bc6dd70a
- deal with empty struct_ref_seq_dif.seq_num · 6066cba9
  Marco Biasini authored 13 years ago
  6066cba9
- added support for struct_ref, and friends · b7f87fa4
  Marco Biasini authored 13 years ago
  b7f87fa4
May 03, 2012
- fix BZDNG318 · 754d26ff
  Marco Biasini authored 13 years ago
  
  754d26ff
May 02, 2012
- Fixed incomplete manual merge · 0195cf12
  Valerio Mariani authored 13 years ago
  
  0195cf12
May 01, 2012
- Fixed a couple of bugs in ldt · 21903277
  Valerio Mariani authored 13 years ago
  
  21903277
Apr 30, 2012
- fixed parent of DropBox to avoid problems with hiding it · a09d7d43
  Andreas Schenk authored 13 years ago
  
  a09d7d43
Apr 25, 2012
- Table class: None return value and additional output when MCC is not defined · 05269506
  Tobias Schmidt authored 13 years ago
  
  05269506
- Table class: add function to compute matthews correlation coefficient · 3017ccdc
  Tobias Schmidt authored 13 years ago
  
  3017ccdc
- set correct parents for some widgets to avoid memory leaks · d50583e8
  Andreas Schenk authored 13 years ago
  d50583e8
- Table class: None return value and additional output when MCC is not defined · be94a1db
  Tobias Schmidt authored 13 years ago
  
  be94a1db
Apr 24, 2012
- Table class: add function to compute matthews correlation coefficient · 6abbc6e5
  Tobias Schmidt authored 13 years ago
  
  6abbc6e5
Apr 23, 2012
- set correct parents for some widgets to avoid memory leaks · 11ec3acf
  Andreas Schenk authored 13 years ago
  11ec3acf
Apr 17, 2012
- Some conflicts fixed for ldt.cc · 107c9068
  Valerio Mariani authored 13 years ago
  
  107c9068
- Added radius option to ldt executable · c113fbf2
  Valerio Mariani authored 13 years ago
  
  c113fbf2
Apr 12, 2012
- Mentioned use of '*****' instead of 100000 for atom numbers in documentation. · efe32730
  Bienchen authored 13 years ago
  efe32730
- Changed behaviour on > 99999 atoms: now ***** is always used. Fixed PDB... · 7b1a1a42
  Bienchen authored 13 years ago
  7b1a1a42
Apr 11, 2012
- Fixed error from my last commits in modules/mol/alg/pymod/CMakeLists.txt · 5c92f6e5
  Niklaus Johner authored 13 years ago
  
  5c92f6e5
- Added a function to get a CoordFrame from a CoordGroup: · b737cda1
  Niklaus Johner authored 13 years ago
  b737cda1
- Saving periodic cell information to CoordFrames when loading a trajectory. · 72b3280f
  Niklaus Johner authored 13 years ago
  72b3280f
- Added the necessary functions to add frames with periodic boundary conditions · 661b7cf3
  Niklaus Johner authored 13 years ago
  661b7cf3
- added export for CoordFrame::GetCellSize and CoordFrame::GetCellAngles · 483d0e72
  Niklaus Johner authored 13 years ago
  
  483d0e72
- Added periodic_cell_sizes_ and periodic_cell_angles_ as members of the · e618f79d
  Niklaus Johner authored 13 years ago
  e618f79d
- Added a function to calculate a density entity overlap by · b327739c
  Niklaus Johner authored 13 years ago
  b327739c
- changed mol.alg.CalculateAgreementWithDensityMap to · dcb5cc68
  Niklaus Johner authored 13 years ago
  dcb5cc68
- Added a function to wrap an entity in a periodic cell · 38b5a33e
  Niklaus Johner authored 13 years ago
  
  38b5a33e
- Added a function to compute how well an EntityView superposes with · 3e02346f
  Niklaus Johner authored 13 years ago
  3e02346f