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  14. Oct 09, 2013
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  17. Dec 10, 2012
    • Giovanni Bussi's avatar
      Updated all .h files · 8c395a1b
      Giovanni Bussi authored
      The guard "ifndef/define" has been updated so as to also include the
      module name. This is important as it will allow files with the same name
      to be used in different directories. Modification was done automatically
      using header.sh - just run it routinely to keep names consistent
      8c395a1b
  18. Dec 06, 2012
  19. 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
  20. Jul 20, 2012
  21. Jul 19, 2012
    • Giovanni Bussi's avatar
      Removed many unnecessary includes · 1caf8032
      Giovanni Bussi authored
      1caf8032
    • 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
  22. Jun 26, 2012
    • Gareth Tribello's avatar
      Added function that calculates the distance from a point in cv space. · fc6caf6a
      Gareth Tribello authored
      The point in CV space can be specified using a pdb file, hence the changes
      to Action, Value, etc - all these changes are all so that you can calculate CVs from a
      pdb input file.  Whilst I was messing about I noticed a potential problem with
      natural units and input pdb files.  As we are in natural units there is no
      way of knowing how to convert the pdb from angstroms (unit in pdb)
      to the natural length unit.  For these reasons I assume that when one is in
      natural units pdb input files are also in natural units, this required changes
      in ColvarRMSD and my new ColvarTarget routine as well as a small change in Atom.h.
      fc6caf6a
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