Python: module pairDHPot
 
pairDHPot
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# 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_Bump
CDSList_SelectionPair
Modified
ModifiedBase
PairBump
PairDHPot
PairDHPotKernel
PairPot_PairDHPotKernel
PairDHPot_LetterClass
Pair_AtomSel_AtomSel

 
class CDSList_Bump(builtins.object)
    CDSList_Bump(*args)
 

 
  Methods defined here:
__delitem__(self, *args, **kwargs) -> 'void'
__getitem__(self, *args) -> 'CDSList< PairBump >'
__getslice__(self, *args, **kwargs) -> 'CDSList< PairBump >'
__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_Bump(...)

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 CDSList_SelectionPair(builtins.object)
    CDSList_SelectionPair(*args)
 

 
  Methods defined here:
__delitem__(self, *args, **kwargs) -> 'void'
__getitem__(self, *args) -> 'CDSList< PairPot< PairDHPotKernel >::SelectionPair >'
__getslice__(self, *args, **kwargs) -> 'CDSList< PairPot< PairDHPotKernel >::SelectionPair >'
__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_SelectionPair(...)

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

 
class PairBump(builtins.object)
    PairBump(*args)
 

 
  Methods defined here:
__init__(self, *args)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)
diff(self, *args, **kwargs) -> 'float_type'
name(self, *args, **kwargs) -> 'String'
violated(self, *args, **kwargs) -> 'bool'

Static methods defined here:
__swig_destroy__ = delete_PairBump(...)

Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)
atomi

 
atomj

 
dist

 
dist0

 
energy

 
thisown

 
The membership flag

 
class PairDHPotKernel(builtins.object)
    PairDHPotKernel(*args, **kwargs)
 

 
  Methods defined here:
__init__(self, *args, **kwargs)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)
construct(self, *args, **kwargs) -> 'void'
lambdaD(self, *args, **kwargs) -> 'float_type'
validateSelectionPair(self, *args, **kwargs) -> 'bool'

Static methods defined here:
__swig_destroy__ = delete_PairDHPotKernel(...)

Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)
charges

 
dielectricConst

 
ionicStrength

 
pot

 
rOff2

 
rOn2

 
tempK

 
thisown

 
The membership flag

 
class PairDHPot_LetterClass(PairPot_PairDHPotKernel)
    PairDHPot_LetterClass(*args, **kwargs)
 

 
 
Method resolution order:
PairDHPot_LetterClass
PairPot_PairDHPotKernel
builtins.object

Methods defined here:
__init__(self, *args, **kwargs)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)
charges(self, *args, **kwargs) -> 'CDSList< float_type >'
dielectricConst(self, *args, **kwargs) -> 'float_type'
info(self, *args, **kwargs) -> 'String'
ionicStrength(self, *args, **kwargs) -> 'float_type'
pyXplorHelp(self, *args, **kwargs) -> 'String'
rOff(self, *args, **kwargs) -> 'float_type'
rOn(self, *args, **kwargs) -> 'float_type'
setDielectricConst(self, *args, **kwargs) -> 'void'
setIonicStrength(self, *args, **kwargs) -> 'void'
setROff(self, *args, **kwargs) -> 'void'
setROn(self, *args, **kwargs) -> 'void'
setTempK(self, *args, **kwargs) -> 'void'
tempK(self, *args, **kwargs) -> 'float_type'

Static methods defined here:
__swig_destroy__ = delete_PairDHPot_LetterClass(...)

Data descriptors defined here:
thisown

 
The membership flag

Methods inherited from PairPot_PairDHPotKernel:
addSelectionPair(self, *args, **kwargs) -> 'void'
atomEnergies(self, *args, **kwargs) -> 'CDSList< float_type > const &'
bumps(self, *args, **kwargs) -> 'CDSList< PairBump >'
calcEnergy(self, *args, **kwargs) -> 'float_type'
calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
calcSelPairDerivs(self, *args, **kwargs) -> 'bool const'
defaultSelection(self, *args, **kwargs) -> 'AtomSel const'
deleteSelectionPair(self, *args, **kwargs) -> 'void'
e14Factor(self, *args, **kwargs) -> 'float_type const'
eMax(self, *args, **kwargs) -> 'float_type const'
findAtomBumps(self, *args, **kwargs) -> 'void'
moveTol(self, *args, **kwargs) -> 'float_type const'
neighborInfo(self, *args, **kwargs) -> 'String'
numRestraints(self, *args, **kwargs) -> 'int'
numSelectionPairs(self, *args, **kwargs) -> 'int'
rMin(self, *args, **kwargs) -> 'float_type const'
resetSelectionPairs(self, *args, **kwargs) -> 'void'
restraints(self, *args, **kwargs) -> 'CDSList< PairBump >'
rms(self, *args, **kwargs) -> 'float_type'
selection(self, *args, **kwargs) -> 'AtomSel'
selectionPairDerivs(self, *args, **kwargs) -> 'CDSVector< Vec3 >'
selectionPairEnergy(self, *args, **kwargs) -> 'float_type'
selectionPairWeight(self, *args, **kwargs) -> 'float_type'
selectionPairs(self, *args, **kwargs) -> 'CDSList< PairPot< PairDHPotKernel >::SelectionPair > const &'
setCalcSelPairDerivs(self, *args, **kwargs) -> 'void'
setE14Factor(self, *args, **kwargs) -> 'void'
setEMax(self, *args, **kwargs) -> 'void'
setMoveTol(self, *args, **kwargs) -> 'void'
setRMin(self, *args, **kwargs) -> 'void'
setSelectionPairWeight(self, *args, **kwargs) -> 'void'
setUse14(self, *args, **kwargs) -> 'void'
setVerbose(self, *args, **kwargs) -> 'void'
simulation(self, *args, **kwargs) -> 'Simulation *'
updateNeighborBin(self, *args, **kwargs) -> 'void'
updateValues(self, *args, **kwargs) -> 'void'
use14(self, *args, **kwargs) -> 'bool const'
verbose(self, *args, **kwargs) -> 'int const'
violations(self, *args, **kwargs) -> 'float_type'

Readonly properties inherited from PairPot_PairDHPotKernel:
numAtoms

 

Data descriptors inherited from PairPot_PairDHPotKernel:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)
kernel

 
selPairDerivs

 
selPairEnergies

 
selPairIncludeA

 
selPairIncludeB

 
selPairWeights

 
selPairs

 
staleGradient

 

 
class PairPot_PairDHPotKernel(builtins.object)
    PairPot_PairDHPotKernel(*args, **kwargs)
 

 
  Methods defined here:
__init__(self, *args, **kwargs)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)
addSelectionPair(self, *args, **kwargs) -> 'void'
atomEnergies(self, *args, **kwargs) -> 'CDSList< float_type > const &'
bumps(self, *args, **kwargs) -> 'CDSList< PairBump >'
calcEnergy(self, *args, **kwargs) -> 'float_type'
calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
calcSelPairDerivs(self, *args, **kwargs) -> 'bool const'
defaultSelection(self, *args, **kwargs) -> 'AtomSel const'
deleteSelectionPair(self, *args, **kwargs) -> 'void'
e14Factor(self, *args, **kwargs) -> 'float_type const'
eMax(self, *args, **kwargs) -> 'float_type const'
findAtomBumps(self, *args, **kwargs) -> 'void'
info(self, *args, **kwargs) -> 'String'
moveTol(self, *args, **kwargs) -> 'float_type const'
neighborInfo(self, *args, **kwargs) -> 'String'
numRestraints(self, *args, **kwargs) -> 'int'
numSelectionPairs(self, *args, **kwargs) -> 'int'
rMin(self, *args, **kwargs) -> 'float_type const'
resetSelectionPairs(self, *args, **kwargs) -> 'void'
restraints(self, *args, **kwargs) -> 'CDSList< PairBump >'
rms(self, *args, **kwargs) -> 'float_type'
selection(self, *args, **kwargs) -> 'AtomSel'
selectionPairDerivs(self, *args, **kwargs) -> 'CDSVector< Vec3 >'
selectionPairEnergy(self, *args, **kwargs) -> 'float_type'
selectionPairWeight(self, *args, **kwargs) -> 'float_type'
selectionPairs(self, *args, **kwargs) -> 'CDSList< PairPot< PairDHPotKernel >::SelectionPair > const &'
setCalcSelPairDerivs(self, *args, **kwargs) -> 'void'
setE14Factor(self, *args, **kwargs) -> 'void'
setEMax(self, *args, **kwargs) -> 'void'
setMoveTol(self, *args, **kwargs) -> 'void'
setRMin(self, *args, **kwargs) -> 'void'
setSelectionPairWeight(self, *args, **kwargs) -> 'void'
setUse14(self, *args, **kwargs) -> 'void'
setVerbose(self, *args, **kwargs) -> 'void'
simulation(self, *args, **kwargs) -> 'Simulation *'
updateNeighborBin(self, *args, **kwargs) -> 'void'
updateValues(self, *args, **kwargs) -> 'void'
use14(self, *args, **kwargs) -> 'bool const'
verbose(self, *args, **kwargs) -> 'int const'
violations(self, *args, **kwargs) -> 'float_type'

Static methods defined here:
__swig_destroy__ = delete_PairPot_PairDHPotKernel(...)

Readonly properties defined here:
numAtoms

 

Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)
kernel

 
selPairDerivs

 
selPairEnergies

 
selPairIncludeA

 
selPairIncludeB

 
selPairWeights

 
selPairs

 
staleGradient

 
thisown

 
The membership flag

 
class Pair_AtomSel_AtomSel(builtins.object)
    Pair_AtomSel_AtomSel(*args)
 

 
  Methods defined here:
__eq__(self, *args, **kwargs) -> 'bool'
Return self==value.
__init__(self, *args)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)

Static methods defined here:
__swig_destroy__ = delete_Pair_AtomSel_AtomSel(...)

Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)
a

 
b

 
thisown

 
The membership flag

Data and other attributes defined here:
__hash__ = None

 
realPairDHPot = class PairDHPot(builtins.object)
    realPairDHPot(*args)
 

 
  Methods defined here:
__deref__(self, *args, **kwargs) -> 'PairDHPot *'
__init__(self, *args)
__oldinit__ = __init__(self, *args, **kwargs)
__ref__(self, *args, **kwargs) -> 'PairDHPot &'
__repr__ = _swig_repr(self)
addSelectionPair(self, *args, **kwargs) -> 'void'
atomEnergies(self, *args, **kwargs) -> 'CDSList< float_type > const &'
bumps(self, *args, **kwargs) -> 'CDSList< PairBump >'
calcEnergy(self, *args, **kwargs) -> 'float_type'
calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
calcSelPairDerivs(self, *args, **kwargs) -> 'bool const'
charges(self, *args, **kwargs) -> 'CDSList< float_type >'
decrRefCnt(self, *args, **kwargs) -> 'void'
defaultSelection(self, *args, **kwargs) -> 'AtomSel const'
deleteSelectionPair(self, *args, **kwargs) -> 'void'
dielectricConst(self, *args, **kwargs) -> 'float_type'
e14Factor(self, *args, **kwargs) -> 'float_type const'
eMax(self, *args, **kwargs) -> 'float_type const'
findAtomBumps(self, *args, **kwargs) -> 'void'
incrRefCnt(self, *args, **kwargs) -> 'void'
info(self, *args, **kwargs) -> 'String'
instanceData(self, *args, **kwargs) -> 'PyObject *'
instanceName(self, *args, **kwargs) -> 'char const *'
ionicStrength(self, *args, **kwargs) -> 'float_type'
moveTol(self, *args, **kwargs) -> 'float_type const'
neighborInfo(self, *args, **kwargs) -> 'String'
numRestraints(self, *args, **kwargs) -> 'int'
numSelectionPairs(self, *args, **kwargs) -> 'int'
potName(self, *args, **kwargs) -> 'char const *'
pyXplorHelp(self, *args, **kwargs) -> 'String'
rMin(self, *args, **kwargs) -> 'float_type const'
rOff(self, *args, **kwargs) -> 'float_type'
rOn(self, *args, **kwargs) -> 'float_type'
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'
resetSelectionPairs(self, *args, **kwargs) -> 'void'
restraints(self, *args, **kwargs) -> 'CDSList< PairBump >'
rms(self, *args, **kwargs) -> 'float_type'
scale(self, *args, **kwargs) -> 'float_type const'
selection(self, *args, **kwargs) -> 'AtomSel'
selectionPairDerivs(self, *args, **kwargs) -> 'CDSVector< Vec3 >'
selectionPairEnergy(self, *args, **kwargs) -> 'float_type'
selectionPairWeight(self, *args, **kwargs) -> 'float_type'
selectionPairs(self, *args, **kwargs) -> 'CDSList< PairPot< PairDHPotKernel >::SelectionPair > const &'
setCalcSelPairDerivs(self, *args, **kwargs) -> 'void'
setDielectricConst(self, *args, **kwargs) -> 'void'
setE14Factor(self, *args, **kwargs) -> 'void'
setEMax(self, *args, **kwargs) -> 'void'
setIonicStrength(self, *args, **kwargs) -> 'void'
setMoveTol(self, *args, **kwargs) -> 'void'
setRMin(self, *args, **kwargs) -> 'void'
setROff(self, *args, **kwargs) -> 'void'
setROn(self, *args, **kwargs) -> 'void'
setScale(self, *args, **kwargs) -> 'void'
setSelectionPairWeight(self, *args, **kwargs) -> 'void'
setTempK(self, *args, **kwargs) -> 'void'
setThreshold(self, *args, **kwargs) -> 'void'
setUse14(self, *args, **kwargs) -> 'void'
setVerbose(self, *args, **kwargs) -> 'void'
simulation(self, *args, **kwargs) -> 'Simulation *'
tempK(self, *args, **kwargs) -> 'float_type'
threshold(self, *args, **kwargs) -> 'float_type const'
unRegister(self, *args, **kwargs) -> 'void'
updateDelta(self, *args, **kwargs) -> 'void'
updateNeighborBin(self, *args, **kwargs) -> 'void'
updateValues(self, *args, **kwargs) -> 'void'
use14(self, *args, **kwargs) -> 'bool const'
verbose(self, *args, **kwargs) -> 'int const'
violations(self, *args, **kwargs) -> 'float_type'

Static methods defined here:
__swig_destroy__ = delete_PairDHPot(...)

Readonly properties defined here:
numAtoms

 

Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)
instanceDataCleanup

 
instanceDataCreate

 
instanceData_

 
kernel

 
modified

 
registeredSimulations

 
selPairDerivs

 
selPairEnergies

 
selPairIncludeA

 
selPairIncludeB

 
selPairWeights

 
selPairs

 
staleGradient

 
thisown

 
The membership flag

 
Functions
       
PairDHPot(*args)
pyXplorHelp(*args) -> 'String'