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Pydoc: module publicIVM

publicIVM

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low level C++ IVM interface please see the ivm module for a user-callable interface. # 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

CDSList_PublicNode
PublicIVM
PublicNode
PyConvert_Exception

class CDSList_PublicNode(builtins.object)

CDSList_PublicNode(*args)

Methods defined here:

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

__getitem__(self, *args) -> 'CDSList< PublicNode >'

__getslice__(self, *args, **kwargs) -> 'CDSList< PublicNode >'

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

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

__repr__ = _swig_repr(self)

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

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

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

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

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

Static methods defined here:

__swig_destroy__ = delete_CDSList_PublicNode(...)

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

class PublicIVM(builtins.object)

PublicIVM(*args, **kwargs)

Methods defined here:

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

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

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

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

__repr__ = _swig_repr(self)

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

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

bondExclude(self, *args, **kwargs) -> 'CDSList< BondIDPair >'

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

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

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

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

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

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

constraintList(self, *args, **kwargs) -> 'CDSList< BondIDPair >'

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

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

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

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

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

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

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

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

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

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

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

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

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

hingeList(self, *args, **kwargs) -> 'CDSList< HingeSpec >'

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

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

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

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

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

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

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

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

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

nodeList(self, *args, **kwargs) -> 'CDSList< PublicNode >'

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

pos(self, *args, **kwargs) -> 'CDSVector< double >'

potList(self, *args) -> 'rc_DerivedPot< PotList > &'

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

setVecVec3Prod(self, *args, **kwargs) -> 'void'

setVecVec3Size(self, *args, **kwargs) -> 'void'

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

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

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

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

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

stepType(self, *args, **kwargs) -> 'char const *'

vel(self, *args, **kwargs) -> 'CDSVector< double >'

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

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

Static methods defined here:

__swig_destroy__ = delete_PublicIVM(...)

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:

printCMVel = 32

printCoords = 1

printEnergy = 16

printLoopDebug = 4096

printLoopInfo = 8192

printNodeDef = 2048

printNodeForce = 64

printNodeKE = 16384

printNodePos = 128

printNodeTheta = 256

printResetCM = 2

printStepDebug = 512

printStepInfo = 1024

printTemperature = 8

printVelFromCartCost = 4

class PublicNode(builtins.object)

PublicNode(*args, **kwargs)

Methods defined here:

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

__repr__ = _swig_repr(self)

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

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

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

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

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

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

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

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

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

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

Static methods defined here:

__swig_destroy__ = delete_PublicNode(...)

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

class PyConvert_Exception(builtins.object)

PyConvert_Exception(arg2: 'char const *')

Methods defined here:

__init__(self, arg2: 'char const *'): Initialize self. See help(type(self)) for accurate signature.

__repr__ = _swig_repr(self)

Static methods defined here:

__swig_destroy__ = delete_PyConvert_Exception(...)

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
		pyXplorHelp(*args) -> 'String'