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  1. Dec 05, 2011
    • Giovanni Bussi's avatar
      Added virtual method update() to Action · 4bb2fb1c
      Giovanni Bussi authored
      Small change in the mani flow. Now, after the backward loop to apply
      forces, there is another forward loop calling "update()". update() should
      be used to dump/analyse data, and/or to modify a biasing potential
      (e.g. in metadynamics or tamd). Also, since it is called after full
      calculation, analysis tools could access to more quantities (e.g.: forces
      on a specific CV have been already computed and could be dumped).
      4bb2fb1c
    • Giovanni Bussi's avatar
      Moved printing/dumping stuff from calculate() to apply() · cc0164dd
      Giovanni Bussi authored
      The rationale is to avoid duplicate lines in the COLVAR file when
      an exchange is attempted in replica exchange. Still, this solution is not
      totally satisfactory. I think we should add another virtual method
      (maybe update()) to be used for printing, accumulating statistics,
      and e.g. for updating HILLS.
      cc0164dd
  2. Jul 19, 2011
    • Giovanni Bussi's avatar
      Added a debug hidden option PRINT _ROTATE · 3802ab0d
      Giovanni Bussi authored
      This option allows to regularly change the argument printed by PRINT.
      Notice that it does not write the correct header, and it is here
      ONLY for trying the requestArguments() feature.
      When we will have a real function/bias using that feature,
      we can remove this crazy option
      3802ab0d
  3. Jul 15, 2011
  4. Jul 13, 2011
    • Giovanni Bussi's avatar
      Renamed some source file · b9689a1d
      Giovanni Bussi authored
      I try to clean up a bit the file names. All the .cpp corresponding
      to input directives are now prefixed with the category of the
      directive (it was already like this for Colvar*, Bias* and Function*)
      b9689a1d
  5. Jul 02, 2011
  6. Jun 30, 2011
  7. 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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