- Jun 17, 2011
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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.
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Giovanni Bussi authored
to retrieve the label and the set of dependencies
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Giovanni Bussi authored
removed unused method and other clenup
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Giovanni Bussi authored
Small inconsistency in usage of setValue removed
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- Jun 16, 2011
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Max Bonomi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
I removed some unused methods to manipulate atoms
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Giovanni Bussi authored
I removed the claim that I am the only author and cleaned a bit the introduction
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Giovanni Bussi authored
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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
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- Apr 06, 2011
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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