access to native XPLOR potential terms The XplorPot class allows access to potential terms written using the XPLOR interface. The setup of these terms is performed within the XPLOR interface, or using the helper functions in the module. Analysis of most XPLOR terms is handled by the analyze function in the module. Constructor: XplorPot(NAME) NAME is a string (maximum 4 characters) which represents an XPLOR potential term. NAME can also be a list of XPLOR term names, separated by the "+" character. This is useful for certain terms, like PVDW, and VDW which do not evaluate correctly if evaluated separately. Methods: only the standard potential terms exist: potName() - returns 'XplorPot' instanceName() - returns NAME given in the constructor scale() - get/set a scale factor for this term setScale(scaleFac) - NOTE: this is independent of scalings set within the XPLOR interface. calcEnergy() - calc energy without and with gradient calcEnergyAndDerivs(DerivList) - evaluation. Return the energy value. rms() - return XPLOR-calculated RMSD for this term, if it is defined in python/xplorPotTools.py violations() - return XPLOR-calculated number of violations for this term, if it is defined in python/xplorPotTools.py numRestraints() - return XPLOR-calculated number of restraints for this term, if it is defined in python/xplorPotTools.py