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  1. Jan 08, 2016
  2. Jun 26, 2015
  3. Jun 22, 2015
  4. Aug 27, 2014
  5. Jun 25, 2014
  6. Oct 09, 2013
  7. Apr 17, 2013
  8. Mar 06, 2013
  9. Jan 24, 2013
    • Gareth Tribello's avatar
      A big reworking of multicolvars that makes the naming of the output values easier to understand · f2fef1e8
      Gareth Tribello authored
      I have greatly simplified the hierarchy of classes that inherit from Vessel.
      Furthermore, I have re-used much of the parsing functionality in Action so as
      to make adding a Vessel more like adding an Action. All the changes in regtests are
      just because of changes of the names in the header line.
      
      In addition I added functionality so that multicolvar can pretend to be colvars
      Multicolvars have value that are always labelled as label.something.
      However, in AlphaRMSD etc the default is to calculate the number of
      RMSDs that is less than a certain target value.  Furthermore, in the
      manual these MultiColvars are listed as colvars.  The multicolvar functionality
      inside alpharmsd being a feature for "advanced users".  Hence, to avoid confusion
      I added something so that by default the value in alpharmsd etc is just
      label.
      f2fef1e8
  10. Jan 16, 2013
  11. Jan 09, 2013
  12. Dec 17, 2012
    • Giovanni Bussi's avatar
      Fixed namespace · ee4ff73d
      Giovanni Bussi authored
      I replaced all the "using namespace PLMD" statements with explicit
      namespace PLMD{ …… }. This is more clear and simplify the syntax for
      defining operators
      ee4ff73d
  13. 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
  14. Nov 12, 2012
    • Gareth Tribello's avatar
      Changed the way the cv in a part of the box is calculated. · 0209dec1
      Gareth Tribello authored
      I have tried to make this multiColvar more flexible.  In essence
      the average value of the CV is calculated in a region of fixed volume.
      This volume can be specified in terms of the cell box and I am planning
      to add other ways of specifying the volume presently.  The old version
      of this particular multicolvar thing was actually not working so as well
      as being a rework this is a fix
      0209dec1
  15. Sep 02, 2012
  16. Aug 22, 2012
  17. Jul 20, 2012
  18. 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
  19. Jun 26, 2012
  20. Jun 06, 2012
  21. 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
  22. Apr 17, 2012
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