Python: module ensembleSimulationBase

ensembleSimulationBase

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Classes

builtins.object

AllocData
Comm
DistributedProduct
SharedAlloc
SharedString

simulation.Simulation(builtins.object)

EnsMemberSimulationBase
EnsembleSimulationBase

class AllocData(builtins.object)

AllocData(*args, **kwargs)

Methods defined here:

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

__repr__ = _swig_repr(self)

Static methods defined here:

__swig_destroy__ = delete_AllocData(...)

Data descriptors defined here:

__dict__: dictionary for instance variables (if defined)

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

allocCnt

mutex

thisown: The membership flag

visitCnt

class Comm(builtins.object)

Comm(comm, esim)

An ensemble-safe version of socketComm.Comm. The members of this class
block non-ensemble-member-0 process from communicating: only the process
associated with member 0 communicates.

Methods defined here:

__init__(s, comm, esim): The contructor takes an existing socketComm.Comm and an
EnsembleSimulation as arguments.

barrier(s, timeout=-1)

collect(s, msg)

distribute(s, msg)

info(s, procNum)

procs(s): Return the a sorted list of the current proc numbers. Only to be
called by proc 0.

readDataFrom(s, proc)

writeDataTo(s, proc, msg)

Data descriptors defined here:

__dict__: dictionary for instance variables (if defined)

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

class DistributedProduct(builtins.object)

DistributedProduct(*args, **kwargs)

Methods defined here:

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

__repr__ = _swig_repr(self)

Static methods defined here:

__swig_destroy__ = delete_DistributedProduct(...)

Data descriptors defined here:

__dict__: dictionary for instance variables (if defined)

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

mutex

result

resultSize

sharedCnt

sharedSize

sharedSum

sim

thisown: The membership flag

class EnsMemberSimulationBase(simulation.Simulation)

EnsMemberSimulationBase(*args, **kwargs)

Method resolution order:: 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) -> 'EnsembleSimulationBase *'

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

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) -> 'Simulation *'

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

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

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

Static methods defined here:

__swig_destroy__ = delete_EnsMemberSimulationBase(...)

Data descriptors defined here:

thisown: The membership flag

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'

syncDerivs(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 EnsembleSimulationBase(simulation.Simulation)

EnsembleSimulationBase(*args, **kwargs)

Method resolution order:: EnsembleSimulationBase; simulation.Simulation; builtins.object

Methods defined here:

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

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

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

__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 >'

collect(self, val)

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

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

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

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

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

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

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

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'

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

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

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

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

Static methods defined here:

__swig_destroy__ = delete_EnsembleSimulationBase(...)

Data descriptors defined here:

thisown: The membership flag

Data and other attributes defined here:

__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'

syncDerivs(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)

class SharedAlloc(builtins.object)

SharedAlloc(*args, **kwargs)

Methods defined here:

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

__repr__ = _swig_repr(self)

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

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

Static methods defined here:

__swig_destroy__ = delete_SharedAlloc(...)

Data descriptors defined here:

__dict__: dictionary for instance variables (if defined)

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

esim

thisown: The membership flag

class SharedString(builtins.object)

SharedString(*args, **kwargs)

Methods defined here:

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

__repr__ = _swig_repr(self)

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

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

Static methods defined here:

__swig_destroy__ = delete_SharedString(...)

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

Functions

commBarrier(comm): perform EnsembleSimulation-safe socketComm.SocketComm barrier

It's probably a better idea to instead create and use an instance of
the local Comm class.

currentSimulation(*args) -> 'EnsembleSimulationBase *'

getEnsSimulation(*args, **kwargs) -> 'EnsembleSimulationBase *'

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

multiThread(): Wrap around ensembleSimulation.EnsembleSimulation.multiThread
which also works if no EnsembleSimulation is used.

pyXplorHelp(*args) -> 'String'

singleThread(index=0): Wrap around ensembleSimulation.EnsembleSimulation.singleThread
This returns true for the ensemble member of an EmsembleSimulation
specified by the index argument or if no EnsembleSimulation is used.

Data
		AVETYPE_AVE = 0 AVETYPE_SUM = 1 cvar = <Swig global variables>