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- analyze(potList)
- perform analysis of Pair12_10Pot terms and return nicely formatted
summary.
- create_Pair12_10Pot(name, ninfoFilename=None, selection='not PSEUDO', moveTol=0.5, selPairs=[], verbose=False)
- Return an instance of pair12_10Pot.Pair12_10Pot.
The ninfoFilename argument specifies a CafeMol ninfo file which holds
nonbonded parameter information.
The selection argument specifies which atoms are included in the
nonbonded calculation. moveTol specifies the maximum atom
displacement before the nonbonded list is recalculated. The selPairs argument is an optional sequence of pairs
of atom selection strings which specify particular pairs of atoms
to compute interactions between. The actual selections used will
be the intersections of the selection argument and each selection
pair entry.
- initTerm(term, scale=1, moveTol=0.5, interactingAtoms=None)
- A helper routine for resetting a Pair12_10Pot terms to default values.
FIX: rationalize default values vs. None
Additionally, a simple selection pair can be specified by specifying a
single atom selection string as the interactingAtoms argument. If the
interactingAtoms argument is omitted, the selection pairs will be reset to
those specified in create_Pair12_10Pot.
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