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  1. Mar 18, 2016
  2. Jan 08, 2016
  3. Jul 01, 2015
  4. Apr 09, 2015
  5. Mar 25, 2015
    • Gareth Tribello's avatar
      Added new metric and a new multicolvar · 903b98b0
      Gareth Tribello authored
      The new multicolvar measures the inplanedistance i.e. the
      distane from a plane defined by a vector connecting two atoms.
      The new refernce distance measures the dot product distance
      between two points
      903b98b0
  6. Nov 23, 2014
  7. Oct 06, 2014
  8. Aug 27, 2014
  9. Jun 25, 2014
  10. May 01, 2014
  11. Oct 09, 2013
  12. Sep 09, 2013
    • Gareth Tribello's avatar
      Simplification of storage of data in multicolvar · 878be3b9
      Gareth Tribello authored
      For a number of complex multicolvars eg. Local_q4 it is useful
      to store the quantities calculated in one multicolvar and to use them later.
      I had written functionality for this in a somewhat ad hoc manner intially and
      as such there was much duplication of code and non uniformity in implications.
      This resolves these issues.  Data is now stored more consistently and it is possible
      to use a low memory version of this functionality at all times.
      878be3b9
    • Gareth Tribello's avatar
      Removed getNumberOfTerms from Vessel. · d43fcf80
      Gareth Tribello authored
      This routine no longer made sense in the code
      d43fcf80
  13. Apr 17, 2013
  14. Mar 06, 2013
  15. 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
  16. Jan 14, 2013
  17. Dec 11, 2012
  18. 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
  19. Dec 06, 2012
  20. 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
  21. Oct 08, 2012
  22. Jul 26, 2012
    • Giovanni Bussi's avatar
      Added LGPL headers · e5d5674c
      Giovanni Bussi authored
      As a general rule, when one adds a file he should run
      ./header.sh
      This will add the LGPL header to all the sources. 
      e5d5674c
  23. Jul 20, 2012
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