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- builtins.object
-
- CDSList_Bump
- CDSList_SelectionPair
- Modified
- ModifiedBase
- Pair12_10Pot
- Pair12_10PotKernel
- PairBump
- PairPot_Pair12_10PotKernel
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- Pair12_10Pot_LetterClass
- Pair_AtomSel_AtomSel
class CDSList_Bump(builtins.object) |
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CDSList_Bump(*args)
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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
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class CDSList_SelectionPair(builtins.object) |
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CDSList_SelectionPair(*args)
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Methods defined here:
- __delitem__(self, *args, **kwargs) -> 'void'
- __getitem__(self, *args) -> 'CDSList< PairPot< Pair12_10PotKernel >::SelectionPair >'
- __getslice__(self, *args, **kwargs) -> 'CDSList< PairPot< Pair12_10PotKernel >::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
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class Modified(builtins.object) |
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Modified(*args, **kwargs)
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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
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class ModifiedBase(builtins.object) |
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ModifiedBase(*args, **kwargs)
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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
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class Pair12_10PotKernel(builtins.object) |
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Pair12_10PotKernel(*args, **kwargs)
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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'
- validateSelectionPair(self, *args, **kwargs) -> 'bool'
Static methods defined here:
- __swig_destroy__ = delete_Pair12_10PotKernel(...)
Data descriptors defined here:
- __dict__
dictionary for instance variables (if defined)
- __weakref__
list of weak references to the object (if defined)
- defaultRadius
- groupList
- paramsAB
- pot
- rOff2
- rOn2
- thisown
The membership flag
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class Pair12_10Pot_LetterClass(PairPot_Pair12_10PotKernel) |
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Pair12_10Pot_LetterClass(*args, **kwargs)
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- Method resolution order:
- Pair12_10Pot_LetterClass
- PairPot_Pair12_10PotKernel
- builtins.object
Methods defined here:
- __init__(self, *args, **kwargs)
- Initialize self. See help(type(self)) for accurate signature.
- __repr__ = _swig_repr(self)
- getParams(self, *args, **kwargs) -> 'Pair< float_type,float_type >'
- info(self, *args, **kwargs) -> 'String'
- pyXplorHelp(self, *args, **kwargs) -> 'String'
- rOff(self, *args, **kwargs) -> 'float_type'
- rOn(self, *args, **kwargs) -> 'float_type'
- setROff(self, *args, **kwargs) -> 'void'
- setROn(self, *args, **kwargs) -> 'void'
Static methods defined here:
- __swig_destroy__ = delete_Pair12_10Pot_LetterClass(...)
Data descriptors defined here:
- thisown
The membership flag
Methods inherited from PairPot_Pair12_10PotKernel:
- 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< Pair12_10PotKernel >::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_Pair12_10PotKernel:
- numAtoms
Data descriptors inherited from PairPot_Pair12_10PotKernel:
- __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
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class PairBump(builtins.object) |
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PairBump(*args)
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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
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class PairPot_Pair12_10PotKernel(builtins.object) |
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PairPot_Pair12_10PotKernel(*args, **kwargs)
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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< Pair12_10PotKernel >::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_Pair12_10PotKernel(...)
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
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class Pair_AtomSel_AtomSel(builtins.object) |
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Pair_AtomSel_AtomSel(*args)
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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
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realPair12_10Pot = class Pair12_10Pot(builtins.object) |
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realPair12_10Pot(*args)
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Methods defined here:
- __deref__(self, *args, **kwargs) -> 'Pair12_10Pot *'
- __init__(self, *args)
- __oldinit__ = __init__(self, *args, **kwargs)
- __ref__(self, *args, **kwargs) -> 'Pair12_10Pot &'
- __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'
- decrRefCnt(self, *args, **kwargs) -> 'void'
- 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'
- getParams(self, *args, **kwargs) -> 'Pair< float_type,float_type >'
- incrRefCnt(self, *args, **kwargs) -> 'void'
- info(self, *args, **kwargs) -> 'String'
- instanceData(self, *args, **kwargs) -> 'PyObject *'
- instanceName(self, *args, **kwargs) -> 'char const *'
- 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< Pair12_10PotKernel >::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'
- setROff(self, *args, **kwargs) -> 'void'
- setROn(self, *args, **kwargs) -> 'void'
- setScale(self, *args, **kwargs) -> 'void'
- setSelectionPairWeight(self, *args, **kwargs) -> 'void'
- setThreshold(self, *args, **kwargs) -> 'void'
- setUse14(self, *args, **kwargs) -> 'void'
- setVerbose(self, *args, **kwargs) -> 'void'
- simulation(self, *args, **kwargs) -> 'Simulation *'
- 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_Pair12_10Pot(...)
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
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