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  1. Jul 04, 2011
  2. Jul 02, 2011
    • Giovanni Bussi's avatar
      Improved documentation · 9c761d4e
      Giovanni Bussi authored
      Added full documentation for all directives.
      I also made some small fix to manuals
      9c761d4e
    • Giovanni Bussi's avatar
      Added possibility to enforce numerical derivatives · 29a3844f
      Giovanni Bussi authored
      There is a new method for colvars and function, enforceNumericalDerivatives(),
      which can be used in the constructor so as to enforce numerical derivatives.
      It should be added to complex colvars for which we do not want to implement
      numerical derivatives, or can be used at preliminary stage during CV
      implementation.
      
      I also added a check for colvar ENERGY, which cannot be done with
      numerical derivatives
      29a3844f
  3. Jun 30, 2011
  4. Jun 29, 2011
  5. Jun 28, 2011
    • Giovanni Bussi's avatar
      Numerical derivatives · 0bdf242a
      Giovanni Bussi authored
      Implementation is rather general and allows one to use them not only for debugging but also for real calculation. A keyword NUMERICAL_DERIVATIVES can be used in directives such as COLVARs or FUNCTIONs, and automatically performs numerical derivatives instead of analytical ones. Moreover, I added a DUMPDERIVATIVES directive which prints on a file the derivatives of the (ARG) colvars. E.g.:
      DISTANCE LABEL=C1 ATOMS=0,1 COMPONENTS
      DISTANCE LABEL=C1n ATOMS=0,1 COMPONENTS NUMERICAL_DERIVATIVES
      DUMPDERIVATIVES ARG=C1,C1n FILE=derivC1
      will define two CVs, with the same value, but one with analytical and the other with numerical derivatives, and will write two columns on file "derivC1" with the derivatives, which can be compared for debugging.
      
      BE CAREFUL: I did not test it with non-orthorombic cells, there may be problems in the virial components
      0bdf242a
  6. Jun 23, 2011
    • Giovanni Bussi's avatar
      Fix in command arguments · 502a2d46
      Giovanni Bussi authored
      The previous fix for AIX breaks it on linux. I now use command_argument_counts()
      which apparently is the standard way
      502a2d46
  7. Jun 22, 2011
  8. Jun 20, 2011
  9. Jun 19, 2011
  10. 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
  11. Jun 16, 2011
  12. Apr 06, 2011
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