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  1. Feb 27, 2017
  2. Jan 08, 2016
  3. Jul 01, 2015
  4. Jun 07, 2015
  5. May 17, 2015
    • Giovanni Bussi's avatar
      Simplified virial in some colvars · 191d8697
      Giovanni Bussi authored
      For DISTANCE, ANGLE, TORSION and PUCKERING,
      I implemented something similar to GYR, where atoms coordinates
      are first made whole, then the virial is computed assuming them whole.
      
      Notice that modified coordinates are the local ones, so that the
      change does not impact other actions.
      
      Moreover, this required fixing numerical errors in a couple of regtests
      191d8697
  6. Aug 27, 2014
  7. Jun 25, 2014
  8. May 15, 2014
  9. Dec 09, 2013
  10. Dec 08, 2013
  11. Oct 09, 2013
  12. Apr 17, 2013
  13. Mar 06, 2013
  14. Dec 10, 2012
  15. Dec 06, 2012
  16. Nov 23, 2012
    • Giovanni Bussi's avatar
      Source tree reorganization · 07d51f5a
      Giovanni Bussi authored
      All the source code have been moved into subdirectories of src/
      Some of these subdirectories are treated in a special manner:
      src/wrapper contains the wrappers for MD codes
      src/main contains the main.cpp file
      src/config contains files generated without compilation,
        just based on configuration info
      src/lib is the place where executables and libraries are put
        at the end
      src/cltools contains the command line tools
      src/tools contains plumed tools (reusable classes)
      src/basic contains PlumedMain, Action hierarchy and other basic stuff
      src/multicolvar contains MultiColvar stuff
      src/imd is the interactive MD (still not totally portable).
      
      Notice that, to allow easy inclusion of .h files from other modules,
      I link all the directories in src/ into module directory. In this
      way it is possible e.g. to write #include "config/PlumedConfig.h"
      
      See src/README and src/basic/Makefile to understand how inter-module
      dependencies are set
      07d51f5a
  17. Nov 21, 2012
    • Gareth Tribello's avatar
      Added periodicity data to output in colvar and hills files · 1956fea2
      Gareth Tribello authored
      Periodicities of values are stored as strings inside Values.
      These strings are output as constant fields inside the colvar and
      hills files.  In addition the fact that we now use strings means that
      when you have a function and you have to specify its periodicity you can
      use PERIOD=-1.5pi,1.5pi or some other thing like that
      1956fea2
  18. Sep 26, 2012
    • Gareth Tribello's avatar
      Stuff for templates and changes to developer + user manuals · bc7694f0
      Gareth Tribello authored
      Added a tool for generating template versions of the various collective
      variables.  This involved changing the secondary structure variables
      work (by default you now do LESS_THAN).  In addition, plumed now understands
      that atoms can be specified in multiple ways sometimes.
      
      Also changed the developer manual so as to make it easier to find the
      tutorials
      bc7694f0
  19. Sep 19, 2012
  20. Sep 14, 2012
  21. Jul 20, 2012
  22. Jul 19, 2012
    • Giovanni Bussi's avatar
      License related stuff · d22394b4
      Giovanni Bussi authored
      I added a PEOPLE file containing list of authors and a script
      (src/header.sh) which applies the Licence to all the source files.
      
      It can be applies multiple times (it automatically deletes the present header
      and replace it with the new one). Thus, to change the header, edit header.sh
      and execute it.
      d22394b4
  23. Jul 12, 2012
  24. Jun 01, 2012
    • Giovanni Bussi's avatar
      Removing all occurencies of PBC keyword · 3db123a0
      Giovanni Bussi authored
      Due to default values in flag, it makes no sense to have
      a flag with default value "true". I thus removed PBC from
      the keywords for colvars. Now they are default on and can only be
      switched off (with NOPBC).
      3db123a0
  25. May 04, 2012
    • Giovanni Bussi's avatar
      Optimization · f30409ec
      Giovanni Bussi authored
      Many checks on size() transformed in checks on empty()
      (suggested by cppcheck)
      f30409ec
  26. Feb 25, 2012
    • Gareth Tribello's avatar
      Changed the way values work. The Value class is now completely · e53a2413
      Gareth Tribello authored
      independent of ActionWithValue.  That is to say there is no
      longer a reference to an ActionWithValue object inside Value
      objects.  I also changed many of the names of routines inside
      ActionWithValue. This is to try and make this class as transparent
      as possible to the end user.  There is also extensive documentation
      for ActionWithValue
      e53a2413
  27. Feb 14, 2012
  28. Feb 12, 2012
  29. Feb 10, 2012
  30. Jan 02, 2012
  31. Dec 20, 2011
  32. Dec 16, 2011
    • Giovanni Bussi's avatar
      Added collective variables: angle and torsion · 14498895
      Giovanni Bussi authored
      I tried to keep the tools to compute them separate from the
      colvar implementation, so that it will be possible to use them
      for other colvars.  For torsion still I am using numerical derivatives!
      This clearly has to be fixed.
      
      I debugged them against plumed1. Also, for angle, I checked the
      derivatives comparing with the numerical ones and I still
      have the usual problem with some off-diagonal contribution to
      cell derivatives when applying pbc. There might be some hidden
      bug there to be fixed...
      14498895
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