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  1. Jul 15, 2019
  2. Apr 05, 2019
    • Giovanni Bussi's avatar
      Fixed printf formats · c503e4d9
      Giovanni Bussi authored
      Especially when printing size_t it is better to use << operator
      which always uses the right size.
      c503e4d9
  3. Jan 11, 2019
  4. Dec 14, 2018
  5. Jul 26, 2018
  6. Jun 28, 2018
  7. May 11, 2017
  8. Apr 02, 2017
  9. Apr 01, 2017
  10. Feb 23, 2017
  11. Nov 12, 2016
  12. Jul 07, 2015
    • Gareth Tribello's avatar
      Added new functionality for output pdb in analysis · 61e9e629
      Gareth Tribello authored
      You can now use COLLECT_FRAMES to collect pdb data from the trajectory
      and output a pdb file that contains the underlying atomic coordinates
      in pdb format even if you are not using the rmsd distance to measure
      the dissimilarity matrix for dimensionality reduction.  Also fixed
      a number of bugs.
      61e9e629
  13. Jul 04, 2015
  14. Jul 02, 2015
  15. Jul 01, 2015
  16. Nov 23, 2014
  17. Nov 18, 2014
  18. Aug 27, 2014
  19. Jun 25, 2014
  20. May 01, 2014
  21. Oct 09, 2013
  22. May 10, 2013
  23. Apr 17, 2013
  24. 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
  25. Dec 06, 2012
  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. Jul 20, 2012
  28. 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
  29. 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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