Commits · c88c6bfd2c29380f09b87453305f18275cd4fb8d · Martin Kurečka / Plumed AlphaFold · GitLab

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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
- 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
- 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 16, 2016
- Added some documentation to MultiColvarDensity · 553ac1e9
  Gareth Tribello authored 9 years ago
  
  553ac1e9
- Changed from left to right handed axis system in MultiColvarDens and now doing... · f333d2aa
  Gareth Tribello authored 9 years ago
  f333d2aa
Feb 04, 2016
- Speed improvements in retrieving matrices as we no longer need to translate... · 03b9418a
  Gareth Tribello authored 9 years ago
  03b9418a
Jan 30, 2016
- Improvements to multicolvar density to ensure it is updated in wcsurface · 4491b8b8
  Gareth Tribello authored 9 years ago
  
  4491b8b8
- Made multicolvar density use new Grid vessel · 4de34844
  Gareth Tribello authored 9 years ago
  
  4de34844
- 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
- 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
- Made multicolvar density use new Grid vessel · 78d02022
  Gareth Tribello authored 9 years ago
  
  78d02022
Jan 08, 2016
- headers · b97c474b
  Giovanni Bussi authored 9 years ago
  
  b97c474b
- headers · 0dea8ec8
  Giovanni Bussi authored 9 years ago
  
  0dea8ec8
Dec 19, 2015
- Made clustering, dumpmulticolvar and multicolvardens work with CLUSTERPROPERTIES · 6fe04280
  Gareth Tribello authored 9 years ago
  
  6fe04280
- Some improvements to the manual for multicolvar · 0be74401
  Gareth Tribello authored 9 years ago
  0be74401
Dec 06, 2015
- Added method to calculate Willard-Chandler dividing surface · 78cc0bd4
  Gareth Tribello authored 9 years ago
  78cc0bd4
Jul 01, 2015
- Added explicit to all constructors · 19c74b1e
  Giovanni Bussi authored 9 years ago
  
  19c74b1e
Jun 08, 2015
- Fixes cppcheck · a985a06e
  Giovanni Bussi authored 9 years ago
  
  a985a06e
Mar 19, 2015
- Small fix to MultiColvarDensity · 5dbfcac1
  Gareth Tribello authored 10 years ago
  
  5dbfcac1
Mar 18, 2015
- Added facility to output grid to Gaussian cube · e3a56594
  Gareth Tribello authored 10 years ago
  e3a56594
Jan 27, 2015
- header · dae0abf1
  Giovanni Bussi authored 10 years ago
  
  dae0abf1
Jan 24, 2015
- headers · 5ea13df1
  Giovanni Bussi authored 10 years ago
  
  5ea13df1
Nov 23, 2014
- Made performTask a const method ready for OpenMP · 6036af96
  Gareth Tribello authored 10 years ago
  6036af96
Nov 17, 2014
- Fixed by in new multicolvar density routine · db29e2d0
  Gareth Tribello authored 10 years ago
  db29e2d0
Nov 12, 2014
- Added action to calculate density profiles for multicolvars · 7886b2fa
  Gareth Tribello authored 10 years ago
  
  7886b2fa
Dec 10, 2012
- Added multicolvar and anlysis namespaces · 99ad8077
  Gareth Tribello authored 12 years ago
  
  99ad8077
Dec 06, 2012
- Separated base part of vessels from multicolvar · 37811c9e
  Gareth Tribello authored 12 years ago
  37811c9e
- Renamed basic/ into core/ · acba5d7c
  Giovanni Bussi authored 12 years ago
  
  acba5d7c
Nov 23, 2012
- Source tree reorganization · 07d51f5a
  Giovanni Bussi authored 12 years ago
  07d51f5a