Commits · 4465e0881bb0a33c039f4b4a2859b93af8c358e4 · Martin Kurečka / Plumed AlphaFold · GitLab

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Jun 20, 2016
- headers · 4465e088
  Giovanni Bussi authored 8 years ago
  
  4465e088
May 11, 2016
- Small fix to manual for Fourier Transform · 89fe3d88
  Gareth Tribello authored 8 years ago
  
  89fe3d88
May 09, 2016
- Small fix to Fourier transform and to finding of grid points on surface · d0657c59
  Gareth Tribello authored 8 years ago
  
  d0657c59
May 07, 2016
- Small fix to stop ConvertToFES being called on every step · a0cea694
  Gareth Tribello authored 8 years ago
  
  a0cea694
May 04, 2016
- Fix of problem with FindContourSurface in rt-wcsurface2 · c88c6bfd
  Gareth Tribello authored 8 years ago
  
  c88c6bfd
May 03, 2016
- Fixes to the manual given the new code · 0624bf76
  Gareth Tribello authored 8 years ago
  
  0624bf76
May 02, 2016
- Added method to calculate ensemble averages · 20cd869f
  Gareth Tribello authored 8 years ago
  
  20cd869f
- Started adding all the stuff for reweighting in an averaging base class · a8cfda16
  Gareth Tribello authored 8 years ago
  
  a8cfda16
- Added base class for creating grid and made everything involving grids inherits from here · 6dae14cc
  Gareth Tribello authored 8 years ago
  
  6dae14cc
- Fixed the HISTOGRAM action with the new style · 9301710f
  Gareth Tribello authored 8 years ago
  
  9301710f
- Begain fixing grids and histograms · 83f04245
  Gareth Tribello authored 8 years ago
  
  83f04245
- Parallelized most of the sutff for contour finding and added a base class for these actions · b51fe526
  Gareth Tribello authored 8 years ago
  
  b51fe526
Apr 07, 2016
- Fixed two ccpcheck errors · 15a54194
  Gareth Tribello authored 8 years ago
  
  15a54194
- Put fixes to documentation from Edoardo Baldi into Fourier Transform routine · 89da01db
  Gareth Tribello authored 8 years ago
  
  89da01db
- Fixed bugs in converting histograms to free energies · d55f7a91
  Gareth Tribello authored 8 years ago
  
  d55f7a91
- Fixed bugs that appear without DNDEBUG · 0a482834
  Gareth Tribello authored 8 years ago
  
  0a482834
Apr 06, 2016
- Added functionality to fourier transform grids thanks Edoardo Baldi · 1b2c9df7
  Gareth Tribello authored 8 years ago
  
  1b2c9df7
- Tidied up manual for analysis tools · 58b1d33f
  Gareth Tribello authored 9 years ago
  
  58b1d33f
- Added more regtests for MultiColvarDensity and fixed various bugs in this code · f30eef4b
  Gareth Tribello authored 9 years ago
  
  f30eef4b
- Added more thorough regtests of new HISTOGRAM functionality and fixed various bugs in this code · 397af39d
  Gareth Tribello authored 9 years ago
  
  397af39d
Mar 26, 2016
- Prvented division by zero in calculation of average field and added TRANSFORM... · 8fe9fea4
  Gareth Tribello authored 9 years ago
  
  Prvented division by zero in calculation of average field and added TRANSFORM analogues of multicolvar filters
  8fe9fea4
Mar 18, 2016
- Added check on bandwidth with periodic histograms · 1555c252
  Gareth Tribello authored 9 years ago
  
  1555c252
- Fixed bug in normalization of diagonal kernel functions · 396df27b
  Gareth Tribello authored 9 years ago
  
  396df27b
Mar 16, 2016
- Changed from left to right handed axis system in MultiColvarDens and now doing... · f333d2aa
  Gareth Tribello authored 9 years ago
  
  Changed from left to right handed axis system in MultiColvarDens and now doing proper spatial average of multicolvar values
  f333d2aa
Mar 01, 2016
- Added possibility to use multiple grid points in spherical contour routine · f1be542f
  Gareth Tribello authored 9 years ago
  
  f1be542f
Feb 10, 2016
- Fixed problem with FindContour when outputting grid · 0d3ae7d6
  Gareth Tribello authored 9 years ago
  
  N.B. Change to ActionPilot.h just makes getStride a public rather than protected method.
  0d3ae7d6
Feb 07, 2016
- Added routine to find Willard Chandler surface on a "sphere" · bf3c9da4
  Gareth Tribello authored 9 years ago
  
  bf3c9da4
Feb 06, 2016
- Made it possible to output the contour on a grid · eb4b6c2a
  Gareth Tribello authored 9 years ago
  
  eb4b6c2a
Feb 05, 2016
- Fixed small bug that can be caused by small floating point errors in FindContour · 3ff6ac21
  Gareth Tribello authored 9 years ago
  
  3ff6ac21
Feb 02, 2016
- Fixed small bug with use of buffer in FindContour · 6bcacb60
  Gareth Tribello authored 9 years ago
  
  6bcacb60
Jan 30, 2016
- Added first go at faster wcsurface stuff · 08d82984
  Gareth Tribello authored 9 years ago
  
  Now there is an option to update grids only in the region around where the contour was found in FindContour
  08d82984
- Removed routine that shouldn't be there · 50dda786
  Gareth Tribello authored 9 years ago
  
  50dda786
- Added functionality to calculate multicolvar density in specific part of box. · e89d66f6
  Gareth Tribello authored 9 years ago
  
  e89d66f6
- Small fix to ensure that you can perform multiple actions on a calculated grid · 8ab10ab8
  Gareth Tribello authored 9 years ago
  
  8ab10ab8
- Improvements to multicolvar density to ensure it is updated in wcsurface · ba666763
  Gareth Tribello authored 9 years ago
  
  ba666763
- Added find contour action to replace WillardChandler surface action · eb7eed2a
  Gareth Tribello authored 9 years ago
  
  eb7eed2a
- Using new grid infrastructure for histogram · a0479f21
  Gareth Tribello authored 9 years ago
  
  a0479f21
- Some fixes to grids in preparation for using this for histogram · 3b12bbb9
  Gareth Tribello authored 9 years ago
  
  3b12bbb9
- Began to re-add normalisation stuff · b46193c8
  Gareth Tribello authored 9 years ago
  
  b46193c8
- Moved new grid stuff to separate module · 955e08a2
  Gareth Tribello authored 9 years ago
  
  955e08a2