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  1. Dec 17, 2018
  2. Mar 11, 2015
  3. Apr 19, 2013
  4. Feb 09, 2012
  5. Jan 11, 2012
    • Giovanni Bussi's avatar
      Added tools for regression tests · 1faf6e53
      Giovanni Bussi authored
      They are in a directory regtest.
      See regtest/README file for some documentation.
      
      Presently they just work with simplemd, but we should
      at some point implement a driver and allow testing directly
      from the driver
      1faf6e53
  6. Jun 17, 2011
    • Giovanni Bussi's avatar
      Tentative implementation of periodic variables · 1c87ddae
      Giovanni Bussi authored
      Implementation of periodicity as we discussed at the meeting.
      In the constructor of a collective variable or function is it possible
      to declare, for each value, if it is periodic or not. E.g., torsions
      will be periodic, distances not. The difference between two values
      (hypothetically, a stored value and the present one) can than
      be computed automatically using a Value::difference() method.
      If difference() is called for undeclared values, an error is raised.
      Thus, functions of unpredictable periodicity (e.g. MATHEVAL) should
      allow the user to specify the periodicity (or the non-periodicity)
      in the input line.
      See how I implemented the setting of periodicity in the available
      Colvars. The syntax is a bit baroque (I will probably simplify it),
      but it seems to work.
      
      I also added a check on the fact that two labels can not be equal.
      1c87ddae
  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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