Commits · bf46ad1a4d2164eb73299bae8746b12359f500bd · schwede / openstructure · GitLab

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Sep 17, 2014
- Added charges to compounds and their atoms in the compound_lib. · bf46ad1a
  BIOPZ-Johner Niklaus authored 10 years ago
  
  bf46ad1a
Sep 15, 2014
- initial commit for experimental molecular mechanics support using the · c83dc484
  Studer Gabriel authored 10 years ago
  c83dc484
Sep 02, 2014
- Fix to pass unit cell information when merging several CoorGroup · 88745d47
  BIOPZ-Johner Niklaus authored 10 years ago
  
  88745d47
Sep 01, 2014
- Added additional argument and flag in the RMSD_Matrix_From_Traj function · 4728655d
  Niklaus Johner authored 10 years ago
  4728655d
Aug 13, 2014
- Some cleaning in the helix_kink functions · 7032dc33
  BIOPZ-Johner Niklaus authored 10 years ago
  
  7032dc33
- Replaced the trajectory widget by a more fancy version · ee1fddd4
  niklaus johner authored 10 years ago and BIOPZ-Johner Niklaus committed 10 years ago
  
  ee1fddd4
- Added a module for H-bond calculations · 3fa22cdd
  niklaus johner authored 10 years ago and BIOPZ-Johner Niklaus committed 10 years ago
  3fa22cdd
Aug 08, 2014
- some more include rearangements for boost/python · 0fde0519
  Andreas Schenk authored 10 years ago
  
  0fde0519
- added some explicit template instantiations needed for Intel compiler · f276f8e1
  Andreas Schenk authored 10 years ago
  
  f276f8e1
- additional fix for the image state visitor adapter templates · 31f2863e
  Andreas Schenk authored 10 years ago
  
  31f2863e
- fixed image state ctor adapter template for 10 template parameters · 5a4c46ac
  Andreas Schenk authored 10 years ago
  
  5a4c46ac
Aug 07, 2014
- reordered includes to ensure that boost/python.hpp is included before system headers · daa08742
  Andreas Schenk authored 10 years ago
  
  daa08742
Jul 23, 2014
- make molck ready for the mmcif format · f53e24eb
  Studer Gabriel authored 10 years ago
  f53e24eb
May 17, 2014
- Merge branch 'develop' of bc2-dng01.bc2.unibas.ch:/opt/git/GIT_DATA/ost into develop · 162a14ac
  BIOPZ-Bertoni Martino authored 10 years ago
  
  162a14ac
- fixed iAlign binding · 753d4ebb
  BIOPZ-Bertoni Martino authored 10 years ago
  
  753d4ebb
May 02, 2014
- Corrected typo in CalculateDistanceDifferenceMatrix · b7724e35
  Niklaus Johner authored 11 years ago
  
  b7724e35
- Improved function description. · 53e3c444
  Niklaus Johner authored 11 years ago
  
  53e3c444
- Use bonds in entity to correctly group the atoms in a residue when wrapping in periodic cell. · 1fbbb52d
  Niklaus Johner authored 11 years ago
  
  1fbbb52d
- Added export for SignedAngle between two Vec3. · b45e2834
  Niklaus Johner authored 11 years ago
  
  b45e2834
- Corrected typo in CalculateDistanceDifferenceMatrix. · cc45a97d
  Niklaus Johner authored 11 years ago
  
  cc45a97d
- Added a function for iterative superposition of trajectories. · e82f8f2c
  Niklaus Johner authored 11 years ago
  e82f8f2c
- Speed up for the AvereageDistanceMatrixFromTraj function · de3ba37a
  Niklaus Johner authored 11 years ago
  
  de3ba37a
- Added function to calculate distance fluctuation matrix · 58f6e703
  Niklaus Johner authored 11 years ago
  
  58f6e703
- Fixed cexport for CoordFrame::FitCylinder · a6bc73d4
  Niklaus Johner authored 11 years ago
  
  a6bc73d4
Mar 31, 2014
- fix for header quards in strategies_fw.hh and alg_transform.hh · 3b43337a
  Andreas Schenk authored 11 years ago
  3b43337a
Mar 13, 2014
- changed Polygon::Erase to make it working in C++11 · 23c1de79
  Andreas Schenk authored 11 years ago
  
  23c1de79
Mar 10, 2014
- added min max caclulation to stat_acuumulator · b1e7f06c
  Andreas Schenk authored 11 years ago
  
  b1e7f06c
Jan 28, 2014
- skip initialization of moment array in stat accumulator for MAX_MOMENT=0 · 283438ee
  Andreas Schenk authored 11 years ago
  
  283438ee
Jan 24, 2014
- extended CopyDependencies script to better handle 64bit python installations · 7aa19107
  Andreas Schenk authored 11 years ago
  
  7aa19107
- disable boost internal cmake use, as it clashes with ost cmake setup · d7ca1e32
  Andreas Schenk authored 11 years ago
  
  d7ca1e32
- to find eigen also look in eigen3 dirs · 03668e96
  Andreas Schenk authored 11 years ago
  
  03668e96
Jan 22, 2014
- refactored stat_accumulator to handle weighted values and arbitrary order moments · 7e3744b6
  Andreas Schenk authored 11 years ago
  
  7e3744b6
Dec 06, 2013
- added PHOTOMETRIC tiff tag to tiff export · 889a9f16
  Andreas Schenk authored 11 years ago
  
  889a9f16
Nov 15, 2013
- fixed string to vec converter for info module · be36b183
  Andreas Schenk authored 11 years ago
  
  be36b183
Nov 11, 2013
- Added wrapper function for the export of the Vec3List::FitCylinder function · 785299a8
  Niklaus Johner authored 11 years ago
  
  785299a8
- Merge branch 'develop' of bc2-dng01.bc2.unibas.ch:/opt/git/GIT_DATA/ost into develop · db8e46f1
  BIOPZ-Bertoni Martino authored 11 years ago
  
  db8e46f1
- corrected _ParseMmAlign. was initializing MMAlignResult in with misordered params · e3b63b5b
  BIOPZ-Bertoni Martino authored 11 years ago
  
  e3b63b5b
- add delete bond functionality to editors · 99b3fb88
  Gabriel Studer authored 11 years ago
  
  99b3fb88
Nov 08, 2013
- Merge branch 'develop' of bc2-dng01.bc2.unibas.ch:/opt/git/GIT_DATA/ost into develop · d3bfb360
  BIOPZ-Bertoni Martino authored 11 years ago
  
  d3bfb360
- and here come the SemiGlobalAlign documentation · 0aba0e80
  BIOPZ-Bertoni Martino authored 11 years ago
  
  0aba0e80