Skip to content
Snippets Groups Projects
  1. Dec 12, 2018
  2. Mar 12, 2018
  3. Feb 11, 2018
    • Giovanni Bussi's avatar
      Fixed many warnings · 33d48ae6
      Giovanni Bussi authored
      I went through cppcheck warnings (style) and fixes those I understood.
      Mostly issues related to scope of variables.
      33d48ae6
  4. Jun 08, 2017
  5. Jun 06, 2017
  6. May 11, 2017
  7. May 04, 2017
    • Giovanni Bussi's avatar
      headers · 9d462172
      Giovanni Bussi authored
      Notice that almost all files were updated with the astyle commit
      2813d759
      
      Year in header is here updated to 2017
      9d462172
  8. Apr 25, 2017
  9. Apr 21, 2017
  10. Jan 08, 2016
  11. Nov 07, 2015
  12. Oct 30, 2015
    • Gareth Tribello's avatar
      Some small changes that allow for opitimisations of multicolvars · 8435cbf5
      Gareth Tribello authored
      It is now possible to specify a different link cell cutoff for the
      third bodies.  In addition, the way that connectivity is determined
      in adjacency matrix actions works better given that we can now
      operate with non-contact matrix contact matrices.  Also added some
      cutoff stuff to HistogramBead.  This is currently not used in many
      places
      8435cbf5
  13. Jun 26, 2015
  14. Jun 22, 2015
  15. Jun 10, 2015
  16. Sep 21, 2014
    • Gareth Tribello's avatar
      Added CAVITY multicolvar · 23c9c454
      Gareth Tribello authored
      CAVITY multicolvar allows you to calculate all the usual
      multicolvar things but for those atoms that are in a
      particular part of the box that is determined based on
      the positions of four atoms.
      23c9c454
  17. Aug 27, 2014
  18. Jun 25, 2014
  19. Oct 09, 2013
  20. Apr 17, 2013
  21. Mar 06, 2013
  22. 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
  23. Jan 16, 2013
  24. Jan 09, 2013
  25. 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
  26. 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
  27. 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
  28. Sep 02, 2012
  29. Aug 22, 2012
  30. Jul 20, 2012
  31. 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
  32. Jun 26, 2012
  33. Jun 06, 2012
Loading