Commits · eeb1da233a09dfb80d72ccf55e9848793ebad110 · Martin Kurečka / Plumed AlphaFold

May 04, 2017
- Some optimization improvements in histograms · eeb1da23
  Gareth Tribello authored 7 years ago
  
  eeb1da23
Apr 26, 2017

Giovanni Bussi authored 7 years ago

I replaced
verbatim
endverbatim
with
plumedfile
endplumedfile

in (hopefully) all the places where it was appropriate.

8c0b1386

Apr 25, 2017
- astyle · 9ac5e191
  Giovanni Bussi authored 7 years ago
  
  9ac5e191
Apr 21, 2017
- Apply astyle 3 to whole code · 912cb386
  Giovanni Bussi authored 7 years ago
  
  This is a huge commit, applying indentation to the whole code. Notice that this commit is made on master branch after having merged with -s ours from branch v2.3 See #215
  912cb386
- Apply astyle 3 to whole code · 2813d759
  Giovanni Bussi authored 7 years ago
  
  This is a huge commit, applying indentation to the whole code. See #215
  2813d759
- Fixed small bug in discrete histogram that causes nans · 264af882
  Gareth Tribello authored 7 years ago
  
  264af882
Mar 28, 2017
- headers · f3d0f725
  Giovanni Bussi authored 8 years ago
  
  f3d0f725
Feb 22, 2017
- Fixed histogram on sphere option · 191509ca
  Gareth Tribello authored 8 years ago
  
  191509ca
Dec 09, 2016
- Fixed ccpcheck problems · 2ddffecf
  Gareth Tribello authored 8 years ago
  
  2ddffecf
Dec 08, 2016
- Fixed input for spherical grids · 68664b91
  Gareth Tribello authored 8 years ago
  
  68664b91
- Started adding stuff for spherical grid · 45099a95
  Gareth Tribello authored 8 years ago
  
  45099a95
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
Sep 28, 2016
- Made it so that you can construct histogram of pairs of multicolvars · c02f3ea0
  Gareth Tribello authored 8 years ago
  
  c02f3ea0
Jun 21, 2016
- All functionality for MULTICOLVARHISTOGRAM now in HISTOGRAM · e85429c2
  Gareth Tribello authored 8 years ago
  
  e85429c2
May 03, 2016
- Fixes to the manual given the new code · 0624bf76
  Gareth Tribello authored 8 years ago
  
  0624bf76
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 8 years ago
  
  9301710f
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
Jan 30, 2016
- Small fix to ensure that you can perform multiple actions on a calculated grid · 8ab10ab8
  Gareth Tribello authored 9 years ago
  
  8ab10ab8
- Using new grid infrastructure for histogram · a0479f21
  Gareth Tribello authored 9 years ago
  
  a0479f21
Jan 08, 2016
- headers · 0dea8ec8
  Giovanni Bussi authored 9 years ago
  
  0dea8ec8
- headers · 87a2d6be
  Giovanni Bussi authored 9 years ago
  
  87a2d6be
- Fixed headers · d6fe674b
  Giovanni Bussi authored 9 years ago
  
  d6fe674b
Oct 21, 2015
- Added crash · a45a2d51
  Giovanni Bussi authored 9 years ago
  
  Related to #175
  a45a2d51
- Added crash · ff290e8c
  Giovanni Bussi authored 9 years ago
  
  Related to #175
  ff290e8c
Oct 20, 2015
- Added notice of #175 · 417de552
  Giovanni Bussi authored 9 years ago
  
  [makedoc]
  417de552
Jul 01, 2015
- Added explicit to all constructors · 19c74b1e
  Giovanni Bussi authored 9 years ago
  
  19c74b1e
Jan 24, 2015
- headers · b95548ff
  Giovanni Bussi authored 10 years ago
  
  b95548ff
- Fixed formats · 1d9d187f
  Giovanni Bussi authored 10 years ago
  
  They were giving warnings with cppcheck
  1d9d187f
Nov 23, 2014
- Made performTask a const method ready for OpenMP · 6036af96
  Gareth Tribello authored 10 years ago
  
  To do this I had to make requestArguments in ActionWithArguments a const method is this a problem?
  6036af96
Nov 18, 2014
- Removed derivative storing in ActionWithVessel · a8efad1c
  Gareth Tribello authored 10 years ago
  
  a8efad1c
Oct 23, 2014

Added UNNORMALIZED flag to HISTOGRAM · c38bbfa0

Giovanni Bussi authored 10 years ago

When computing a histogram it does not normalize it.
When computing a free energy it does not shift its zero.

This can be useful if one has to obtain histograms from different
blocks of a simulation that can be combined a posteriori.

c38bbfa0

Aug 30, 2014
- Fixed a bug in reading in of temperature in histogram · fc3584f3
  Gareth Tribello authored 10 years ago
  
  fc3584f3
Aug 27, 2014
- updated header files · 1dd52cee
  Giovanni Bussi authored 10 years ago
  
  1dd52cee
Jun 25, 2014
- Updated year in copyright · afba5d37
  Giovanni Bussi authored 10 years ago
  
  afba5d37
Jun 20, 2014
- Using temperature passed from MD code in histogram · 76a65000
  Gareth Tribello authored 10 years ago
  
  76a65000
Jun 11, 2014
- Histogram: fixed bug with discrete and periodic cvs · 64bcf92b
  Carlo Camilloni authored 10 years ago
  
  reported by Omar
  64bcf92b