Skip to content
Snippets Groups Projects
  1. May 17, 2015
    • Giovanni Bussi's avatar
      Simplified virial calculation in GHOST · 15dbc5c0
      Giovanni Bussi authored
      Similarly to what happens in Colvar class, I made
      also for ActionWithVirtualAtom a method setBoxDerivativesNoPbc
      that can be used to set the virial contribution when the Pbc have not
      been used in the calculation of derivatives.
      
      This should make the addition of new vatom actions easier
      15dbc5c0
  2. Apr 23, 2015
    • Giovanni Bussi's avatar
      Fixes #74 · ba0ef52b
      Giovanni Bussi authored
      I implemented a framework to provide the virial corrections for
      virtual atoms that are non-linear functions
      ba0ef52b
  3. Aug 27, 2014
  4. Jun 25, 2014
  5. Jan 22, 2014
  6. Oct 09, 2013
  7. Apr 17, 2013
  8. Jan 16, 2013
  9. Dec 17, 2012
  10. Dec 10, 2012
  11. Dec 06, 2012
  12. 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
  13. Jul 23, 2012
  14. Jul 20, 2012
  15. 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
  16. Jul 17, 2012
  17. Jul 15, 2012
Loading