publicIVM
index
/home/schwitrs/bzr-repo/xplor-python3/bin.Linux_x86_64/publicIVM.py

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'