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  1. Feb 18, 2015
  2. Aug 27, 2014
  3. Jun 25, 2014
  4. Mar 06, 2014
  5. Mar 04, 2014
  6. Oct 15, 2013
  7. Oct 09, 2013
  8. Apr 17, 2013
  9. Mar 26, 2013
  10. Jan 16, 2013
  11. Jan 11, 2013
  12. Dec 10, 2012
  13. Dec 06, 2012
  14. 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
  15. Nov 21, 2012
  16. Jul 20, 2012
  17. 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
  18. Jul 12, 2012
  19. Feb 14, 2012
  20. Feb 10, 2012
    • Gareth Tribello's avatar
      Sorted the documentation for many of the Actions. This involved correcting · d60f2d8e
      Gareth Tribello authored
      some of the English and in some cases writing new documentation.  Also sorted
      a number of issues that arise because of the awkward formatting that is
      Doxygen requires
      d60f2d8e
    • Giovanni Bussi's avatar
      Added keyword registering functions to Action, ActionWithValue,... · 41c374dd
      Giovanni Bussi authored
      Added keyword registering functions to Action, ActionWithValue, ActionWithArguments and ActionSetup.
      Also added variables so that the keyword list can be passed to the Actions
      
      (merged from gat2-reorder branch)
      
      Added keyword registering to all the action classes listed below
      
      (merged from gat2-reorder branch)
      
      Added register keywords functions to all the classes below
      (merged from gat2-reorder branch)
      
      Fixed the registerKeywords routines in the committed subroutines
      
      Made sure colvar is adding keywords for numerical derivatives
      
      Oops... genericDebug should register keywords for action pilot.  It does now
      
      Added keyword registering for moving restraint
      
      Added keyword registering for NATURAL keyword
      
      COMPONENTS should have been registered as a flag and not an optional oops
      41c374dd
  21. Aug 26, 2011
  22. Jul 18, 2011
    • Giovanni Bussi's avatar
      Tentative implementation of center-of-mass and of virtual atoms. · e54c8c87
      Giovanni Bussi authored
      There is a generic ActionWithVirtualAtom class which can be used
      as the base for Actions able to add new virtual atoms to the
      system. Virtual atoms are stored in Atoms, can be referred to using
      the label of the generating action. Automatically, they are
      assigned an AtomNumber which exceed the real atom numbers
      (e.g. if you have 108 real atoms, virtual atoms will have
      indexes 108,109,...). They are automatically understood by
      the parser provided one uses the parseAtomList() function.
      Each instance of this class only generate a single virtual atom.
      The nice thing is that, since lists of atoms can be dynamically changed
      (e.g. by neighbor lists), dependencies are handled properly
      and a virtual atom is only computed of the steps on which it is needed.
      
      I also implemented a practical case, which is center-of-mass
      (GenericCOM).
      e54c8c87
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