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  1. Jun 03, 2015
    • Giovanni Bussi's avatar
      Fix #139 · a4b30c2d
      Giovanni Bussi authored
      This fixes an issue on periodicity of values.
      
      Now all the values are brought within their periodic boundaries.
      a4b30c2d
  2. Apr 09, 2015
  3. Mar 20, 2015
  4. Nov 26, 2014
  5. Aug 27, 2014
  6. Jun 25, 2014
  7. May 01, 2014
  8. Oct 09, 2013
  9. Jun 09, 2013
  10. Apr 17, 2013
  11. Jan 25, 2013
  12. Jan 16, 2013
  13. Dec 17, 2012
  14. 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
  15. Dec 06, 2012
  16. 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
  17. Nov 21, 2012
    • Gareth Tribello's avatar
      Added periodicity data to output in colvar and hills files · 1956fea2
      Gareth Tribello authored
      Periodicities of values are stored as strings inside Values.
      These strings are output as constant fields inside the colvar and
      hills files.  In addition the fact that we now use strings means that
      when you have a function and you have to specify its periodicity you can
      use PERIOD=-1.5pi,1.5pi or some other thing like that
      1956fea2
  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
    • davidebr's avatar
      Flexible hills · 96e5fc8f
      davidebr authored
      This is the adaptive hills scheme that is called in the metadynamics just by using
      ADAPTIVE=GEOM SIGMA=0.1   (only one sigma, in this case has units of distance)
      or
      ADAPTIVE=DIFF SIGMA=10.   (only one sigma, in this case has units of decay time)
      
      the output in HILLS changes accordingly and presents MV (multivariate) that stands
      for a band-representation of the cholesky-decomposed sigma^2
      (in which at the beginning you have the diagonal terms that should give you an idea
      of how wide are the hills).
      96e5fc8f
    • Gareth Tribello's avatar
      Added strands cutoff option to AntibetaRMSD and added regtest for secondary · 92566142
      Gareth Tribello authored
      structure variables.  To do this I had to write a proper constructor for Value
      when they are created outside ActionWithValue in ActionWithDistribution. The lack of a proper
      constructor was causing problems with strands cutoff for antibetarmsd. This was a stupid bug
      92566142
  21. Jul 07, 2012
  22. Jul 05, 2012
  23. 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
  24. Jun 25, 2012
  25. Jun 06, 2012
  26. May 04, 2012
    • Giovanni Bussi's avatar
      Optimization · f30409ec
      Giovanni Bussi authored
      Many checks on size() transformed in checks on empty()
      (suggested by cppcheck)
      f30409ec
  27. Apr 17, 2012
    • Gareth Tribello's avatar
      Begun to add field cv stuff. At the moment just the functionality to · 38ad357b
      Gareth Tribello authored
      calculate all the collective variables so that the field can be calculated
      Adjusted apply so we can use all colvars in fields
      Added routines to pass periodicity and domain to values
      38ad357b
    • Gareth Tribello's avatar
      Some changes to Value. Removed mpi gather derivatives as using it · ac8640d8
      Gareth Tribello authored
      the way I was using it was inefficient.  Also added add function to Value so that I can
      accumulate quantities in values rather than just setting them
      Made it possible to accumulate more than a single quantity in ActionWithDistribution.
      This extends the range of mathematical functions one can work with using this routine.
      I have also made the mpi in this routine more efficient - com.Sum is now only called
      once per step
      Added product and quotient rules to make for easy manipulation of derivatives
      ac8640d8
  28. Mar 02, 2012
  29. Feb 28, 2012
  30. Feb 25, 2012
  31. Feb 23, 2012
  32. Jan 05, 2012
  33. Jan 04, 2012
    • Giovanni Bussi's avatar
      Optimizing metad · 2664bf5b
      Giovanni Bussi authored
      I moved the difference routine inline. This enforces to include Tools.h into Value.h, but give much better
      performances. I also changed the order in which the conditions are evaluated, leaving the less likely at the end.
      2664bf5b
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