Skip to content
Snippets Groups Projects
  1. Apr 19, 2015
  2. Aug 27, 2014
  3. Aug 09, 2014
    • Gareth Tribello's avatar
      A few small fixes · ec85edbd
      Gareth Tribello authored
      There were some problems with the documentation generation in SPRINT
      that are now fixed.  Some routines in MultiReferenceBase were not in
      a very sensible place.  I also changed PDB so that you can add stuff
      to the remarks.
      ec85edbd
  4. Jun 25, 2014
  5. May 01, 2014
  6. Oct 09, 2013
  7. Aug 31, 2013
  8. Apr 19, 2013
    • Gareth Tribello's avatar
      Made it so that in ARG can be read from a pdb file · 01237117
      Gareth Tribello authored
      This involved splitting the code for reading an argument list from the code
      for interpretting it, adding a function for reading the ARG argument from the pdb and
      interpretting things like ARG=d1.* to ActionWithArgument and adding a routine
      to PDB which allows you to replace the old ARG=d1.* with the newly interpretted
      ARG=d1.x,d1.y,d1.z
      01237117
  9. Apr 17, 2013
  10. Apr 16, 2013
  11. Jan 16, 2013
  12. Jan 03, 2013
  13. 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
  14. Nov 16, 2012
  15. Nov 13, 2012
  16. Sep 02, 2012
  17. Jul 23, 2012
  18. Jul 20, 2012
  19. 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
  20. Jul 12, 2012
    • Gareth Tribello's avatar
      improved pdb parser and changed BACKBONE keyword to RESIDUES. · 0b818201
      Gareth Tribello authored
      Also got rid of the stuff on beta sheet between chains as I wasn't
      sure how to make it work
      0b818201
    • Gareth Tribello's avatar
      Created alpharmsd collective variable. Input for this variable is done · 206830e3
      Gareth Tribello authored
      in terms of the residues for the chains for which one wishes to calculate the distances
      from the alpha helical secondary structure.  For these reasons I had to adjust the PDB
      parser so that it reads in atom symbol, resdiue and chainID data.  I then I have an
      ActionSetup class (MolInfo) that can read and store the data on the various chains inside the
      pdb file.  I have that you can calculate the distances from the secondary structure using either
      DRMSD (like plumed 1.0) or using Davide's RMSD class.  This required a very small change to Davide's
      RMSD class.
      206830e3
  21. Jun 26, 2012
    • Gareth Tribello's avatar
      Added documentation for PDB files · 7e604788
      Gareth Tribello authored
      7e604788
    • 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
  22. Jan 02, 2012
    • Giovanni Bussi's avatar
      Small cleanup · 3bce4a93
      Giovanni Bussi authored
      I removed scale method from Vector. I think it is
      more readable to use the *= operator.
      3bce4a93
  23. Dec 30, 2011
  24. Dec 21, 2011
  25. Jul 21, 2011
  26. Jul 13, 2011
Loading