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  1. Aug 04, 2015
  2. Jul 30, 2015
  3. Aug 27, 2014
  4. Jun 25, 2014
  5. Oct 09, 2013
  6. Aug 07, 2013
  7. Apr 17, 2013
  8. Mar 26, 2013
  9. Dec 10, 2012
  10. Dec 06, 2012
  11. 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
  12. Jul 20, 2012
  13. 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
  14. Jul 12, 2012
  15. May 31, 2012
  16. Feb 25, 2012
  17. Feb 10, 2012
  18. Jul 26, 2011
  19. Jul 04, 2011
  20. Jul 02, 2011
  21. Jun 17, 2011
    • Giovanni Bussi's avatar
      Tentative implementation of periodic variables · 1c87ddae
      Giovanni Bussi authored
      Implementation of periodicity as we discussed at the meeting.
      In the constructor of a collective variable or function is it possible
      to declare, for each value, if it is periodic or not. E.g., torsions
      will be periodic, distances not. The difference between two values
      (hypothetically, a stored value and the present one) can than
      be computed automatically using a Value::difference() method.
      If difference() is called for undeclared values, an error is raised.
      Thus, functions of unpredictable periodicity (e.g. MATHEVAL) should
      allow the user to specify the periodicity (or the non-periodicity)
      in the input line.
      See how I implemented the setting of periodicity in the available
      Colvars. The syntax is a bit baroque (I will probably simplify it),
      but it seems to work.
      
      I also added a check on the fact that two labels can not be equal.
      1c87ddae
  22. Jun 16, 2011
    • Giovanni Bussi's avatar
      Initial version · 4e6818a6
      Giovanni Bussi authored
      This is the draft version that I prepared and that we will use as
      a starting point. Still it is a bit dirty, and I will try to improve
      documentation and delete unused routines
      4e6818a6
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