tools to aid in setup/analysis of potential terms restricting atomic
positions in ensemble calculations.
 
this module provides functions to simplify the creation and
analysis of posRMSDPot.POSRMSDPot potential terms.

Classes
		posRMSDPot.PosRMSDPot(builtins.object) RAPPot   realRAPPot = class RAPPot(posRMSDPot.PosRMSDPot)     realRAPPot(name, selection, simulation=0, tol=0)   relative atomic position (RAP) potential term based on a posRMSDPot.PosRMSDPot. This potential term is only meaningful in the context of ensembleSimulation calculations.     Method resolution order: RAPPot posRMSDPot.PosRMSDPot builtins.object Methods defined here: __init__(s, name, selection, simulation=0, tol=0) specify  name - instanceName selection - atom to be restrained simulation - optional simulation.Simulation object -               defaults to simulation.currentSimulation. tol        - allowed inter-ensemble spread - defaults to 0. constructPot(s, name, selection, simulation) setTol(s, val) tol(s) Methods inherited from posRMSDPot.PosRMSDPot: __deref__(self, *args, **kwargs) -> 'PosRMSDPot *' __oldinit__ = __init__(self, *args, **kwargs) __ref__(self, *args, **kwargs) -> 'PosRMSDPot &' __repr__ = _swig_repr(self) addEnsWeights(self, *args, **kwargs) -> 'void' addRestraints(self, *args, **kwargs) -> 'void' calcEnergy(self, *args, **kwargs) -> 'float_type' calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type' calcWDerivs(self, *args, **kwargs) -> 'bool const' centerSel(self, *args, **kwargs) -> 'AtomSel const' clearEnsWeights(self, *args, **kwargs) -> 'void' decrRefCnt(self, *args, **kwargs) -> 'void' energyMaybeDerivs0(self, *args, **kwargs) -> 'float_type' energyMaybeDerivs1(self, *args, **kwargs) -> 'float_type' energyMaybeDerivs2(self, *args, **kwargs) -> 'float_type' energyMaybeDerivs3(self, *args, **kwargs) -> 'float_type' energyMaybeDerivs4(self, *args, **kwargs) -> 'float_type' energyMaybeDerivsPost(self, *args, **kwargs) -> 'float_type' energyMaybeDerivsPre(self, *args, **kwargs) -> 'float_type' ensWeight(self, *args, **kwargs) -> 'float_type' ensWeights(self, *args, **kwargs) -> 'CDSList< float_type >' ensWeightsInfo(self, *args, **kwargs) -> 'String' getEnsWeights(self, *args, **kwargs) -> 'CDSList< VarEnsWeights > &' incrRefCnt(self, *args, **kwargs) -> 'void' info(self, *args, **kwargs) -> 'String' instanceData(self, *args, **kwargs) -> 'PyObject *' instanceName(self, *args, **kwargs) -> 'char const *' numRestraints(self, *args, **kwargs) -> 'int' potName(self, *args, **kwargs) -> 'char const *' potType(self, *args, **kwargs) -> 'PosRMSDPot::PosRMSD_PotType' pyXplorHelp(self, *args, **kwargs) -> 'String' refCnt(self, *args, **kwargs) -> 'int' registerInstanceData(self, *args, **kwargs) -> 'void' registerTo(self, *args, **kwargs) -> 'void' resetInstanceName(self, *args, **kwargs) -> 'void' resetPotName(self, *args, **kwargs) -> 'void' restraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< PosRMSDPot_Restraint > >' rms(self, *args, **kwargs) -> 'double' rmsdType(self, *args, **kwargs) -> 'PosRMSDPot::PosRMSD_RMSDType' scale(self, *args, **kwargs) -> 'float_type const' setCalcWDerivs(self, *args, **kwargs) -> 'void' setCenterSel(self, *args, **kwargs) -> 'void' setEnsWeights(self, *args, **kwargs) -> 'void' setPotType(self, *args, **kwargs) -> 'void' setRMSDType(self, *args, **kwargs) -> 'void' setScale(self, *args, **kwargs) -> 'void' setShowAllRestraints(self, *args, **kwargs) -> 'void' setThreshold(self, *args, **kwargs) -> 'void' setUseSimEnsWeights(self, *args, **kwargs) -> 'void' setVerbose(self, *args, **kwargs) -> 'void' showAllRestraints(self, *args, **kwargs) -> 'bool const' showPositions(self, *args, **kwargs) -> 'String' showRestraints(self, *args, **kwargs) -> 'String' showViolations(self, *args, **kwargs) -> 'String' simulation(self, *args) -> 'EnsembleSimulationBase const *' threshold(self, *args, **kwargs) -> 'float_type const' unRegister(self, *args, **kwargs) -> 'void' updateDelta(self, *args, **kwargs) -> 'void' updateEnsWeights(self, *args, **kwargs) -> 'void' updateValues(self, *args, **kwargs) -> 'void' useSimEnsWeights(self, *args, **kwargs) -> 'bool const' verbose(self, *args, **kwargs) -> 'bool const' violations(self, *args, **kwargs) -> 'float_type' Static methods inherited from posRMSDPot.PosRMSDPot: __swig_destroy__ = delete_PosRMSDPot(...) Data descriptors inherited from posRMSDPot.PosRMSDPot: __dict__   dictionary for instance variables (if defined) __weakref__   list of weak references to the object (if defined) instanceDataCleanup   instanceDataCreate   instanceData_   modified   registeredSimulations   thisown   The membership flag

Functions
		RAPPot(*args) analyze(potList) perform analysis of PosRMSDPot terms and return nicely formatted summary create_BFactorPot(name, file=0, restraints='', centerSel='', simulation=0) create a posRMSDPot.PosRMSDPot term appropriate for refining against crystallographic temperature factors. This potential term is only meaningful in the context of ensembleSimulation calculations. to_RAPPot(ptr) cast an rc_Pot to a RAPPot Note: the tol member is lost.