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  1. Jul 04, 2012
  2. Feb 02, 2012
    • Giovanni Bussi's avatar
      Introducing stopwatches in main. · 7c226553
      Giovanni Bussi authored
      I added some stopwatches to time main sections
      of the plumed calculation part.
      It might be interesting to include per-Action stopwatches
      in the future.
      7c226553
  3. Jan 19, 2012
    • Giovanni Bussi's avatar
      Command line tools now use the standard Plumed.h interface · 8ca8dc29
      Giovanni Bussi authored
      I modified the command line tools stuff so that it is now possible
      to access it using the Plumed.h interface (i.e. cmd(...)). This
      allows to call the command line tools directly from other languages,
      and is more consistent with the way plumed library is accessed from
      MD codes. Notice that now also a plumed-runtime executable
      is produced, which looks for PLUMED_KERNEL variable at runtime
      to choose the proper library to load. Since all the command line
      tools are built inside the library, this just means that a
      different plumed version is used (similar to runtime mode
      for patching MD codes).
      
      Moreover, I hard-coded the PLUMED_ROOT variable in the
      PlumedConfig.h header file. In this manner, it is sufficient to
      have plumed in the path.
      8ca8dc29
  4. Jan 09, 2012
    • Giovanni Bussi's avatar
      Extensive use of forward class declaration. · 6e6dd4be
      Giovanni Bussi authored
      Basically I replaced all objects included in other objects with references, so as
      to eliminate the need to include the corresponding header file. In this manner the
      entanglement of compilation is greatly reduced.
      Forward class declaration is now used everywhere excepted for:
      * cases where it is impossible due to inline functions
        (for efficiency or because they are templates)
      * cases where it is impossible due to inheritance
      * small objects of fixed size such as Vector/Tensor/AtomNumber/Units/Pbc
      * classes of std:: namespace (it is not possible to forward-declare them).
      6e6dd4be
  5. Dec 09, 2011
    • Giovanni Bussi's avatar
      DLLoader class · 9acf5d7a
      Giovanni Bussi authored
      It takes care of dynamic loading, and unload libraries when plumedMain
      is destroyed. This allows for a complete memory cleanup at the
      end of execution.
      9acf5d7a
  6. Dec 02, 2011
    • Giovanni Bussi's avatar
      File opening tools moved to PlumedMain · 00982e03
      Giovanni Bussi authored
      I moved the tools to open a file with a specific prefix to PlumedMain.
      This allows easily to use them also to open the input file, which in
      turn means that we will be able to do bias-exchange and Hamiltonian
      replica exchange
      00982e03
    • Giovanni Bussi's avatar
      Added tool to recover total bias · 4c8d346e
      Giovanni Bussi authored
      This is useful to compute acceptance.
      I did it in the "dirty" way: if a value named "bias" exist inside any
      action, it is accumulated into the total bias. I also changed the name
      of values in Restraint and MovingRestraint so that the energy is now called
      "bias" and non-capital letters are more consistent
      4c8d346e
    • Giovanni Bussi's avatar
      Added tool to add a suffix to all open files · 9dfbc8f6
      Giovanni Bussi authored
      It is now possible to automatically add a suffix to
      all the files opened through the Action::fopen tool.
      Opening is done as follows:
      First the file+suffix is tried.
      In case of error the file without suffix is tried.
      
      In this manner, it should be possible to provide a single
      input file also for replica exchange stuff. For output files,
      it should make any difference.
      
      I also added a stupid keyword to test this feature. Just use
      _SET_SUFFIX pippo
      in the plumed.dat file to add a suffix pippo to opened files
      9dfbc8f6
    • Giovanni Bussi's avatar
      Added interface to Gromacs-like Replica EXchange · afd1b872
      Giovanni Bussi authored
      I am starting to merge my GREX branch, which should be
      general enough to be used in any REX framework where
      coordinates are swapped (a-la-gromacs). Since GREX
      significantly modifies the MD-PLUMED interface through
      the addition of several new cmd(), I tried to encapsulate
      it as a separate objects with a cmd()-like interface.
      Commands from MD starting with GREX are automatically
      forwarded to that object. E.g.
      plumed_cmd(plumed,"GREX init",NULL);
      or so should initialize the GREX object, etc.
      
      Up to this point I just upload the interface, later
      on I will add the real GREX object, for which I still
      have to do some cleaning.
      afd1b872
    • Giovanni Bussi's avatar
      Splitting performCalc into pieces · c1049ce1
      Giovanni Bussi authored
      In particular, I would like to be able to just do the
      "forward" loop (calculate()) and not the "backward" loop
      (apply()). In this manner, when computing foreign biases
      for acceptance in replica exchange, I will only call the
      forward loop, which computes colvars and biases. Clearly,
      we should move printing/analysis/hills-adding stuff
      outside the "calculate" method, so as to avoid doing these
      things in the acceptance calculation. I wait for this further
      cleaning since, until replica exchange is not actually there,
      there is no practical difference. Also, we may decide to change
      a bit the name of methods (calculate/apply are becoming a bit
      misleading?)
      c1049ce1
  7. Sep 21, 2011
    • Giovanni Bussi's avatar
      Automatic compilation · b2ef03b0
      Giovanni Bussi authored
      I modified the "LOAD" command in such a way that if one
      writes "LOAD pippo.cpp" in the plumed.dat file, pippo.cpp is automatically
      compiled to a pippo.so which is then loaded.
      b2ef03b0
  8. Jul 26, 2011
    • Giovanni Bussi's avatar
      Separated interface for cmd() · 59623776
      Giovanni Bussi authored
      Part of the interpretation of the cmd string can be moved here.
      Also, it will be easy to define other classes with this interface
      (I am planning to do that for gromacs-style replica exchange)
      59623776
  9. Jul 13, 2011
  10. Jun 30, 2011
    • Giovanni Bussi's avatar
      Fixed some problems detected by valgrind · 5bbf3488
      Giovanni Bussi authored
      I added some stricter check for deallocations of Atoms::Request
      objects. I also removed the SIGMA keyword from Colvar (the right
      place would be in Value). Finally, I fixed some lines which were
      leading to apparent memory leakage with valgrind.
      5bbf3488
  11. Jun 16, 2011
    • Giovanni Bussi's avatar
      Initial version · 4e6818a6
      Giovanni Bussi authored
      This is the draft version that I prepared and that we will use as
      a starting point. Still it is a bit dirty, and I will try to improve
      documentation and delete unused routines
      4e6818a6
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