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- analyze(potList)
- perform analysis of PosDiffPot terms and return nicely formatted
summary
- create_PosDiffPot(name, selection, selection2=None, pdbFile=None, cmpSel=None)
Create a PosDiffPot term with given name, based on the specified
atom selection. If selection2 is not specified, it is taken to be the same
as selection. If pdbFile is specified, the comparison is made with the
coordinates in that file (using selection2). It is an error to omit both
the selection2 and pdbFile arguments. For this potential term, the order
of atom indices in selection2 must match that in selection.
This potential term is based on the posSymmPot.PosSymmPot potential.
In this case each atom is placed in its own equivalent set (as in the
NCS potential).
cmpSel is a selection or pair of selections (the later is required if
selection2 is supplied) to use for an additional rmsd computation- not
used in an energy calculation.
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