Commits · 0dea0e9169edeac3793d40f64477dbb41082350c · Martin Kurečka / Plumed AlphaFold · GitLab

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May 12, 2017
- Fixed bug that affects fibonacci grid on some machines · 0dea0e91
  Gareth Tribello authored 7 years ago
  
  0dea0e91
May 11, 2017
- Ran astyle on branch · 5bbdf4d9
  Gareth Tribello authored 7 years ago
  
  5bbdf4d9
May 07, 2017
- Small fix to plumed_dbg_assert - nngrid not needed for fibonacci grids · c010cbfa
  Gareth Tribello authored 7 years ago
  
  c010cbfa
- Added routines for truncating kernel evaluation on spherical fibonacci grids · fd27f122
  Gareth Tribello authored 7 years ago
  
  fd27f122
May 04, 2017
- Some optimization improvements in histograms · eeb1da23
  Gareth Tribello authored 7 years ago
  
  eeb1da23
Apr 25, 2017
- astyle · 9ac5e191
  Giovanni Bussi authored 8 years ago
  
  9ac5e191
Apr 21, 2017
- Apply astyle 3 to whole code · 912cb386
  Giovanni Bussi authored 8 years ago
  912cb386
- Apply astyle 3 to whole code · 2813d759
  Giovanni Bussi authored 8 years ago
  2813d759
- Fixed small bug in discrete histogram that causes nans · 264af882
  Gareth Tribello authored 8 years ago
  
  264af882
Mar 28, 2017
- headers · f03c0bf2
  Giovanni Bussi authored 8 years ago
  
  f03c0bf2
Mar 04, 2017
- Added check on whether point is within bounds in GridVessel · 4f2317af
  Gareth Tribello authored 8 years ago
  
  4f2317af
Dec 09, 2016
- Fixed ccpcheck problems · 2ddffecf
  Gareth Tribello authored 8 years ago
  
  2ddffecf
Dec 02, 2016
- Finding of spherical contours now uses a grid to store the data · 6ff282b7
  Gareth Tribello authored 8 years ago
  
  6ff282b7
Oct 22, 2016
- Add functionality to calculate the integral of a grid and to use this as a cv · b9b07ca1
  Gareth Tribello authored 8 years ago
  
  b9b07ca1
Jul 29, 2016
- Fixed include order · 836d4ade
  Giovanni Bussi authored 8 years ago
  836d4ade
Jun 20, 2016
- headers · 4465e088
  Giovanni Bussi authored 8 years ago
  
  4465e088
May 04, 2016
- Fix of problem with FindContourSurface in rt-wcsurface2 · c88c6bfd
  Gareth Tribello authored 8 years ago
  
  c88c6bfd
May 02, 2016
- 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 9 years ago
  
  9301710f
- Begain fixing grids and histograms · 83f04245
  Gareth Tribello authored 9 years ago
  
  83f04245
Apr 07, 2016
- Fixed bugs that appear without DNDEBUG · 0a482834
  Gareth Tribello authored 9 years ago
  
  0a482834
Apr 06, 2016
- 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 16, 2016
- Changed from left to right handed axis system in MultiColvarDens and now doing... · f333d2aa
  Gareth Tribello authored 9 years ago
  f333d2aa
Feb 10, 2016
- Fixed problem with FindContour when outputting grid · 0d3ae7d6
  Gareth Tribello authored 9 years ago
  0d3ae7d6
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
  08d82984
- 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
- Moved new grid stuff to separate module · 955e08a2
  Gareth Tribello authored 9 years ago
  
  955e08a2
- Made multicolvar density use new Grid vessel · 78d02022
  Gareth Tribello authored 9 years ago
  
  78d02022
- First go at new grid implementation · 0cb4e830
  Gareth Tribello authored 9 years ago
  
  0cb4e830