Python: module ensSymSimulation

ensSymSimulation

[ no help available yet] # This file was automatically generated by SWIG (http://www.swig.org). # Version 4.0.2 # # Do not make changes to this file unless you know what you are doing--modify # the SWIG interface file instead.

Classes

builtins.object

Modified

ModifiedBase

EnsSymSimulation(ensembleSimulationBase.EnsembleSimulationBase, ModifiedBase)

ensembleSimulationBase.EnsMemberSimulationBase(simulation.Simulation)

EnsSymMemberSimulation

ensembleSimulationBase.EnsembleSimulationBase(simulation.Simulation)

EnsSymSimulation(ensembleSimulationBase.EnsembleSimulationBase, ModifiedBase)

class EnsSymMemberSimulation(ensembleSimulationBase.EnsMemberSimulationBase)

EnsSymMemberSimulation(*args, **kwargs)

Method resolution order:: EnsSymMemberSimulation; ensembleSimulationBase.EnsMemberSimulationBase; simulation.Simulation; builtins.object

Methods defined here:

__init__(self, *args, **kwargs): Initialize self. See help(type(self)) for accurate signature.

__repr__ = _swig_repr(self)

addDependent(self, *args, **kwargs) -> 'void'

atomCharge(self, *args, **kwargs) -> 'float_type const &'

atomFric(self, *args, **kwargs) -> 'float_type const &'

atomID(self, *args, **kwargs) -> 'int'

atomMass(self, *args, **kwargs) -> 'float_type const &'

atomMassArr(self, *args, **kwargs) -> 'CDSVector< float_type >'

atomName(self, *args, **kwargs) -> 'String'

atomNameArr(self, *args, **kwargs) -> 'CDSVector< Simulation::char4 >'

atomPos(self, *args, **kwargs) -> 'Vec3 const &'

atomPosArr(self, *args, **kwargs) -> 'CDSVector< Vec3 >'

atomVel(self, *args, **kwargs) -> 'Vec3 const &'

atomVelArr(self, *args, **kwargs) -> 'CDSVector< Vec3 >'

bondPairByID(self, *args, **kwargs) -> 'BondIDPair const &'

calcKE(self, *args, **kwargs) -> 'float_type'

chemType(self, *args, **kwargs) -> 'String'

chemTypeArr(self, *args, **kwargs) -> 'CDSVector< Simulation::char4 >'

deleteAtoms(self, *args, **kwargs) -> 'void'

ensembleSim(self, *args, **kwargs) -> 'EnsSymSimulation *'

lookupID(self, *args, **kwargs) -> 'int'

markAsModified(self, *args, **kwargs) -> 'void'

memberIndex(self, *args, **kwargs) -> 'int'

modifiedID(self, *args, **kwargs) -> 'Simulation const *'

removeDependent(self, *args, **kwargs) -> 'void'

residueName(self, *args, **kwargs) -> 'String'

residueNameArr(self, *args, **kwargs) -> 'CDSVector< Simulation::char4 >'

residueNum(self, *args, **kwargs) -> 'int'

residueNumArr(self, *args, **kwargs) -> 'CDSVector< int >'

resize(self, *args, **kwargs) -> 'void'

segmentName(self, *args, **kwargs) -> 'String'

segmentNameArr(self, *args, **kwargs) -> 'CDSVector< Simulation::char4 >'

select(self, *args, **kwargs) -> 'CDSList< int >'

setAtomCharge(self, *args, **kwargs) -> 'void'

setAtomFric(self, *args, **kwargs) -> 'void'

setAtomMass(self, *args, **kwargs) -> 'void'

setAtomMassArr(self, *args, **kwargs) -> 'void'

setAtomName(self, *args, **kwargs) -> 'void'

setAtomPos(self, *args, **kwargs) -> 'void'

setAtomPosArr(self, *args, **kwargs) -> 'void'

setAtomVel(self, *args, **kwargs) -> 'void'

setAtomVelArr(self, *args, **kwargs) -> 'void'

setChemType(self, *args, **kwargs) -> 'void'

setResidueName(self, *args, **kwargs) -> 'void'

setResidueNum(self, *args, **kwargs) -> 'void'

setSegmentName(self, *args, **kwargs) -> 'void'

sleep(self, *args, **kwargs) -> 'void'

subSim(self, *args, **kwargs) -> 'SymSimulation *'

syncDerivs(self, *args, **kwargs) -> 'void'

type(self, *args, **kwargs) -> 'String const'

wake(self, *args, **kwargs) -> 'void'

weight(self, *args, **kwargs) -> 'float_type'

Static methods defined here:

__swig_destroy__ = delete_EnsSymMemberSimulation(...)

Data descriptors defined here:

thisown: The membership flag

Methods inherited from ensembleSimulationBase.EnsMemberSimulationBase:

getKE(self, *args, **kwargs) -> 'float_type'

Methods inherited from simulation.Simulation:

__eq__(self, other): Return self==value.

__ne__(self, other): Return self!=value.

atomByID(self, *args, **kwargs) -> 'Atom'

atomString(self, *args, **kwargs) -> 'String'

deleteAtoms_byIndex(self, *args, **kwargs) -> 'void'

forceUpdate(self, *args, **kwargs) -> 'int const'

kineticEnergy(self, *args, **kwargs) -> 'float_type'

name(self, *args, **kwargs) -> 'String const'

noFit(self, *args, **kwargs) -> 'bool const'

numAtoms(self, *args, **kwargs) -> 'int'

numBonds(self, *args, **kwargs) -> 'int'

numDependents(self, *args, **kwargs) -> 'int'

pyXplorHelp(self, *args, **kwargs) -> 'String'

rawID(self, *args, **kwargs) -> 'int'

registerCallbacks(self, *args, **kwargs) -> 'void'

setForceUpdate(self, *args, **kwargs) -> 'void'

setNoFit(self, *args, **kwargs) -> 'void'

sync(self, *args, **kwargs) -> 'void'

Static methods inherited from simulation.Simulation:

currentSimulation(*args, **kwargs) -> 'Simulation *'

deleteSimulation(*args, **kwargs) -> 'void'

getReference(*args, **kwargs) -> 'rc_Simulation &'

makeCurrent(*args, **kwargs) -> 'void'

numSimulations(*args, **kwargs) -> 'int'

simulationByID(*args, **kwargs) -> 'Simulation *'

syncAllSimulations(*args, **kwargs) -> 'void'

validSimulation(*args, **kwargs) -> 'bool'

Data descriptors inherited from simulation.Simulation:

__dict__: dictionary for instance variables (if defined)

__weakref__: list of weak references to the object (if defined)

Data and other attributes inherited from simulation.Simulation:

__hash__ = None

class EnsSymSimulation(ensembleSimulationBase.EnsembleSimulationBase, ModifiedBase)

EnsSymSimulation(*args, **kwargs)

Method resolution order:: EnsSymSimulation; ensembleSimulationBase.EnsembleSimulationBase; simulation.Simulation; ModifiedBase; builtins.object

Methods defined here:

__del__(self): #somewhat fragile...

__init__(self, *args, **kwargs): Initialize self. See help(type(self)) for accurate signature.

__repr__ = _swig_repr(self)

addDependent(self, *args, **kwargs) -> 'void'

atomCharge(self, *args, **kwargs) -> 'float_type const &'

atomFric(self, *args, **kwargs) -> 'float_type const &'

atomID(self, *args, **kwargs) -> 'int'

atomMass(self, *args, **kwargs) -> 'float_type const &'

atomMassArr(self, *args, **kwargs) -> 'CDSVector< float_type >'

atomName(self, *args, **kwargs) -> 'String'

atomNameArr(self, *args, **kwargs) -> 'CDSVector< Simulation::char4 >'

atomPos(self, *args, **kwargs) -> 'Vec3 const &'

atomPosArr(self, *args, **kwargs) -> 'CDSVector< Vec3 >'

atomString(self, *args, **kwargs) -> 'String'

atomVel(self, *args, **kwargs) -> 'Vec3 const &'

atomVelArr(self, *args, **kwargs) -> 'CDSVector< Vec3 >'

aveType(self, *args, **kwargs) -> 'EnsSimulation::AveType'

barrier(self, *args, **kwargs) -> 'void'

bondPairByID(self, *args, **kwargs) -> 'BondIDPair const &'

chemType(self, *args, **kwargs) -> 'String'

chemTypeArr(self, *args, **kwargs) -> 'CDSVector< Simulation::char4 >'

deleteAtoms(self, *args, **kwargs) -> 'void'

ensembleSim(self, *args) -> 'EnsembleSimulation const *'

kineticEnergy(self, *args, **kwargs) -> 'float_type'

lookupID(self, *args, **kwargs) -> 'int'

markAsModified(self, *args, **kwargs) -> 'void'

modifiedID(self, *args, **kwargs) -> 'Simulation const *'

multiThread(self, *args, **kwargs) -> 'void'

registerCallbacks(self, *args, **kwargs) -> 'void'

removeDependent(self, *args, **kwargs) -> 'void'

residueName(self, *args, **kwargs) -> 'String'

residueNameArr(self, *args, **kwargs) -> 'CDSVector< Simulation::char4 >'

residueNum(self, *args, **kwargs) -> 'int'

residueNumArr(self, *args, **kwargs) -> 'CDSVector< int >'

resize(self, *args, **kwargs) -> 'void'

segmentName(self, *args, **kwargs) -> 'String'

segmentNameArr(self, *args, **kwargs) -> 'CDSVector< Simulation::char4 >'

select(self, *args, **kwargs) -> 'CDSList< int >'

setAtomCharge(self, *args, **kwargs) -> 'void'

setAtomFric(self, *args, **kwargs) -> 'void'

setAtomMass(self, *args, **kwargs) -> 'void'

setAtomMassArr(self, *args, **kwargs) -> 'void'

setAtomName(self, *args, **kwargs) -> 'void'

setAtomPos(self, *args, **kwargs) -> 'void'

setAtomPosArr(self, *args, **kwargs) -> 'void'

setAtomVel(self, *args, **kwargs) -> 'void'

setAtomVelArr(self, *args, **kwargs) -> 'void'

setAveType(self, *args, **kwargs) -> 'void'

setChemType(self, *args, **kwargs) -> 'void'

setResidueName(self, *args, **kwargs) -> 'void'

setResidueNum(self, *args, **kwargs) -> 'void'

setSegmentName(self, *args, **kwargs) -> 'void'

setWeights(self, *args, **kwargs) -> 'void'

sharedObj(self, obj=0)

sharedString(self, *args, **kwargs) -> 'EnsSimulation::SharedString *'

singleThread(self, *args, **kwargs) -> 'bool'

singleThreaded(self, *args, **kwargs) -> 'bool'

size(self, *args, **kwargs) -> 'int'

symSim(self, *args) -> 'SymSimulation const *'

sync(self, *args, **kwargs) -> 'void'

syncDerivs(self, *args, **kwargs) -> 'void'

type(self, *args, **kwargs) -> 'String const'

updateValues(self, *args, **kwargs) -> 'void'

weight(self, *args, **kwargs) -> 'float_type'

Static methods defined here:

__swig_destroy__ = delete_EnsSymSimulation(...)

Data descriptors defined here:

thisown: The membership flag

Methods inherited from ensembleSimulationBase.EnsembleSimulationBase:

__eq__(self, other): Return self==value.

__ne__(self, other): Return self!=value.

collect(self, val)

meanAtomPosArr(self, *args, **kwargs) -> 'CDSVector< Vec3 >'

member(self, *args) -> 'EnsMemberSimulationBase const *'

members(self, *args) -> 'EnsMemberSimulationBase const *'

subSim(self, *args, **kwargs) -> 'Simulation *'

Data and other attributes inherited from ensembleSimulationBase.EnsembleSimulationBase:

__hash__ = None

Methods inherited from simulation.Simulation:

atomByID(self, *args, **kwargs) -> 'Atom'

deleteAtoms_byIndex(self, *args, **kwargs) -> 'void'

forceUpdate(self, *args, **kwargs) -> 'int const'

name(self, *args, **kwargs) -> 'String const'

noFit(self, *args, **kwargs) -> 'bool const'

numAtoms(self, *args, **kwargs) -> 'int'

numBonds(self, *args, **kwargs) -> 'int'

numDependents(self, *args, **kwargs) -> 'int'

pyXplorHelp(self, *args, **kwargs) -> 'String'

rawID(self, *args, **kwargs) -> 'int'

setForceUpdate(self, *args, **kwargs) -> 'void'

setNoFit(self, *args, **kwargs) -> 'void'

Static methods inherited from simulation.Simulation:

currentSimulation(*args, **kwargs) -> 'Simulation *'

deleteSimulation(*args, **kwargs) -> 'void'

getReference(*args, **kwargs) -> 'rc_Simulation &'

makeCurrent(*args, **kwargs) -> 'void'

numSimulations(*args, **kwargs) -> 'int'

simulationByID(*args, **kwargs) -> 'Simulation *'

syncAllSimulations(*args, **kwargs) -> 'void'

validSimulation(*args, **kwargs) -> 'bool'

Data descriptors inherited from simulation.Simulation:

__dict__: dictionary for instance variables (if defined)

__weakref__: list of weak references to the object (if defined)

Methods inherited from ModifiedBase:

registerTo(self, *args, **kwargs) -> 'void'

unRegister(self, *args, **kwargs) -> 'void'

Data descriptors inherited from ModifiedBase:

modified

registeredSimulations

class Modified(builtins.object)

Modified(*args, **kwargs)

Methods defined here:

__call__(self, *args, **kwargs) -> 'int': Call self as a function.

__init__(self, *args, **kwargs): Initialize self. See help(type(self)) for accurate signature.

__repr__ = _swig_repr(self)

asString(self, *args, **kwargs) -> 'String'

clear(self, *args, **kwargs) -> 'void'

set(self, *args, **kwargs) -> 'void'

update(self, *args, **kwargs) -> 'void'

value(self, *args, **kwargs) -> 'int'

Static methods defined here:

__swig_destroy__ = delete_Modified(...)

Data descriptors defined here:

__dict__: dictionary for instance variables (if defined)

__weakref__: list of weak references to the object (if defined)

thisown: The membership flag

Data and other attributes defined here:

MOD_SELF = 1

MOD_SIMULATION = 2

class ModifiedBase(builtins.object)

ModifiedBase(*args, **kwargs)

Methods defined here:

__init__(self, *args, **kwargs): Initialize self. See help(type(self)) for accurate signature.

__repr__ = _swig_repr(self)

registerTo(self, *args, **kwargs) -> 'void'

unRegister(self, *args, **kwargs) -> 'void'

updateValues(self, *args, **kwargs) -> 'void'

Static methods defined here:

__swig_destroy__ = delete_ModifiedBase(...)

Data descriptors defined here:

__dict__: dictionary for instance variables (if defined)

__weakref__: list of weak references to the object (if defined)

modified

registeredSimulations

thisown: The membership flag

Functions

fromSimulation(*args, **kwargs) -> 'EnsSymSimulation *'

memberFromSimulation(*args, **kwargs) -> 'EnsSymMemberSimulation *'

pyXplorHelp(*args) -> 'String'