Skip to content
Snippets Groups Projects
  1. 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
    • Giovanni Bussi's avatar
      Added some methods to Action · e8768584
      Giovanni Bussi authored
      to retrieve the label and the set of dependencies
      e8768584
    • Giovanni Bussi's avatar
      Small cleanup · 3193f87d
      Giovanni Bussi authored
      removed unused method and other clenup
      3193f87d
    • Giovanni Bussi's avatar
      Cleaning · 1a29cdff
      Giovanni Bussi authored
      Small inconsistency in usage of setValue removed
      1a29cdff
  2. Jun 16, 2011
  3. Apr 06, 2011
Loading