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- builtins.object
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- CDSList_SpartaPot_Restraint
- EnsemblePot
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- SpartaPot_LetterClass
- Modified
- ModifiedBase
- Restraint_Sparta
- SpartaPot
- SpartaPot_Restraint
- VarEnsWeights
- rc_EnsemblePot
- rc_ptr_SpartaPot_Restraint
class CDSList_SpartaPot_Restraint(builtins.object) |
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CDSList_SpartaPot_Restraint(*args)
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Methods defined here:
- __delitem__(self, *args, **kwargs) -> 'void'
- __getitem__(self, *args) -> 'CDSList< CDS::rc_ptr< SpartaPot_Restraint > >'
- __getslice__(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< SpartaPot_Restraint > >'
- __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_SpartaPot_Restraint(...)
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 EnsemblePot(builtins.object) |
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EnsemblePot(*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)
- addEnsWeights(self, *args, **kwargs) -> 'void'
- calcEnergy(self, *args, **kwargs) -> 'float_type'
- calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
- calcWDerivs(self, *args, **kwargs) -> 'bool const'
- clearEnsWeights(self, *args, **kwargs) -> 'void'
- energyMaybeDerivs0(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivs1(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivs2(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivs3(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivs4(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivsPost(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivsPre(self, *args, **kwargs) -> 'float_type'
- ensWeight(self, *args, **kwargs) -> 'float_type'
- ensWeights(self, *args, **kwargs) -> 'CDSList< float_type >'
- ensWeightsInfo(self, *args, **kwargs) -> 'String'
- getEnsWeights(self, *args, **kwargs) -> 'CDSList< VarEnsWeights > &'
- setCalcWDerivs(self, *args, **kwargs) -> 'void'
- setEnsWeights(self, *args, **kwargs) -> 'void'
- setUseSimEnsWeights(self, *args, **kwargs) -> 'void'
- simulation(self, *args) -> 'EnsembleSimulationBase const *'
- updateEnsWeights(self, *args, **kwargs) -> 'void'
- useSimEnsWeights(self, *args, **kwargs) -> 'bool const'
Static methods defined here:
- __swig_destroy__ = delete_EnsemblePot(...)
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'
- 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
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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 Restraint_Sparta(builtins.object) |
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Restraint_Sparta(*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)
- diff(self, *args, **kwargs) -> 'float_type'
- name(self, *args, **kwargs) -> 'String const'
- setName(self, *args, **kwargs) -> 'void'
- violated(self, *args, **kwargs) -> 'bool'
Static methods defined here:
- __swig_destroy__ = delete_Restraint_Sparta(...)
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 SpartaPot_LetterClass(EnsemblePot) |
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SpartaPot_LetterClass(*args, **kwargs)
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- Method resolution order:
- SpartaPot_LetterClass
- EnsemblePot
- builtins.object
Methods defined here:
- __init__(self, *args, **kwargs)
- Initialize self. See help(type(self)) for accurate signature.
- __repr__ = _swig_repr(self)
- addRestraints(self, *args, **kwargs) -> 'void'
- ambigConst(self, *args, **kwargs) -> 'float_type const'
- defaultError(self, *args, **kwargs) -> 'float_type const'
- energyMaybeDerivs0(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivs1(self, *args, **kwargs) -> 'float_type'
- info(self, *args, **kwargs) -> 'String'
- maxDiff(self, *args, **kwargs) -> 'float_type const'
- numRestraints(self, *args, **kwargs) -> 'int'
- potType(self, *args, **kwargs) -> 'SpartaPot::SpartaPotType const'
- pyXplorHelp(self, *args, **kwargs) -> 'String'
- rawRestraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< SpartaPot_Restraint > >'
- restraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< SpartaPot_Restraint > >'
- rms(self, *args, **kwargs) -> 'double'
- selectionFilter(self, *args, **kwargs) -> 'AtomSel const'
- setAmbigConst(self, *args, **kwargs) -> 'void'
- setDefaultError(self, *args, **kwargs) -> 'void'
- setMaxDiff(self, *args, **kwargs) -> 'void'
- setPotType(self, *args, **kwargs) -> 'void'
- setSelectionFilter(self, *args, **kwargs) -> 'void'
- setShowAllRestraints(self, *args, **kwargs) -> 'void'
- setVerbose(self, *args, **kwargs) -> 'void'
- setWeightType(self, *args, **kwargs) -> 'void'
- showAllRestraints(self, *args, **kwargs) -> 'float_type const'
- showRestraints(self, *args, **kwargs) -> 'String'
- showViolations(self, *args, **kwargs) -> 'String'
- sparta(self, *args, **kwargs) -> 'CDS::rc_ptr< SPARTA >'
- updateValues(self, *args, **kwargs) -> 'void'
- verbose(self, *args, **kwargs) -> 'bool const'
- violations(self, *args, **kwargs) -> 'float_type'
- weightType(self, *args, **kwargs) -> 'SpartaPot::WeightType const'
Static methods defined here:
- __swig_destroy__ = delete_SpartaPot_LetterClass(...)
Data descriptors defined here:
- cutoffA
- cutoffB
- thisown
The membership flag
Data and other attributes defined here:
- HARMONIC = 0
- SQUARE = 1
- WEIGHT_CHI2 = 1
- WEIGHT_ONE = 0
Methods inherited from EnsemblePot:
- addEnsWeights(self, *args, **kwargs) -> 'void'
- calcEnergy(self, *args, **kwargs) -> 'float_type'
- calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
- calcWDerivs(self, *args, **kwargs) -> 'bool const'
- clearEnsWeights(self, *args, **kwargs) -> 'void'
- energyMaybeDerivs2(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivs3(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivs4(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivsPost(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivsPre(self, *args, **kwargs) -> 'float_type'
- ensWeight(self, *args, **kwargs) -> 'float_type'
- ensWeights(self, *args, **kwargs) -> 'CDSList< float_type >'
- ensWeightsInfo(self, *args, **kwargs) -> 'String'
- getEnsWeights(self, *args, **kwargs) -> 'CDSList< VarEnsWeights > &'
- setCalcWDerivs(self, *args, **kwargs) -> 'void'
- setEnsWeights(self, *args, **kwargs) -> 'void'
- setUseSimEnsWeights(self, *args, **kwargs) -> 'void'
- simulation(self, *args) -> 'EnsembleSimulationBase const *'
- updateEnsWeights(self, *args, **kwargs) -> 'void'
- useSimEnsWeights(self, *args, **kwargs) -> 'bool const'
Data descriptors inherited from EnsemblePot:
- __dict__
dictionary for instance variables (if defined)
- __weakref__
list of weak references to the object (if defined)
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class SpartaPot_Restraint(builtins.object) |
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SpartaPot_Restraint(*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)
- calcContrib(self, *args, **kwargs) -> 'void'
- calcd(self, *args, **kwargs) -> 'float_type'
- calcd2(self, *args, **kwargs) -> 'float_type'
- calcd_contrib(self, *args, **kwargs) -> 'float_type'
- calcd_contrib2(self, *args, **kwargs) -> 'float_type'
- deriv(self, *args, **kwargs) -> 'void'
- energy(self, *args, **kwargs) -> 'double'
- err(self, *args, **kwargs) -> 'float_type'
- name(self, *args, **kwargs) -> 'String'
- obs(self, *args, **kwargs) -> 'float_type'
- obs2(self, *args, **kwargs) -> 'float_type'
- setErr(self, *args, **kwargs) -> 'void'
- setObs(self, *args, **kwargs) -> 'void'
- weight(self, *args, **kwargs) -> 'float_type'
Static methods defined here:
- __swig_destroy__ = delete_SpartaPot_Restraint(...)
Data descriptors defined here:
- __dict__
dictionary for instance variables (if defined)
- __weakref__
list of weak references to the object (if defined)
- atom
- atom2
- thisown
The membership flag
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class VarEnsWeights(builtins.object) |
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VarEnsWeights(*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)
Static methods defined here:
- __swig_destroy__ = delete_VarEnsWeights(...)
Data descriptors defined here:
- __dict__
dictionary for instance variables (if defined)
- __weakref__
list of weak references to the object (if defined)
- ensWeights
- mult
- thisown
The membership flag
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class rc_EnsemblePot(builtins.object) |
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rc_EnsemblePot(*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)
Static methods defined here:
- __swig_destroy__ = delete_rc_EnsemblePot(...)
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 rc_ptr_SpartaPot_Restraint(builtins.object) |
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rc_ptr_SpartaPot_Restraint(*args)
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Methods defined here:
- __deref__(self, *args, **kwargs) -> 'SpartaPot_Restraint *'
- __init__(self, *args)
- Initialize self. See help(type(self)) for accurate signature.
- __ref__(self, *args, **kwargs) -> 'SpartaPot_Restraint &'
- __repr__ = _swig_repr(self)
- calcContrib(self, *args, **kwargs) -> 'void'
- calcd(self, *args, **kwargs) -> 'float_type'
- calcd2(self, *args, **kwargs) -> 'float_type'
- calcd_contrib(self, *args, **kwargs) -> 'float_type'
- calcd_contrib2(self, *args, **kwargs) -> 'float_type'
- count(self, *args, **kwargs) -> 'int'
- decr(self, *args, **kwargs) -> 'void'
- deriv(self, *args, **kwargs) -> 'void'
- energy(self, *args, **kwargs) -> 'double'
- err(self, *args, **kwargs) -> 'float_type'
- forceDelete(self, *args, **kwargs) -> 'void'
- incr(self, *args, **kwargs) -> 'void'
- name(self, *args, **kwargs) -> 'String'
- obs(self, *args, **kwargs) -> 'float_type'
- obs2(self, *args, **kwargs) -> 'float_type'
- ptr(self, *args, **kwargs) -> 'SpartaPot_Restraint *'
- release(self, *args, **kwargs) -> 'SpartaPot_Restraint *'
- reset(self, *args, **kwargs) -> 'void'
- setErr(self, *args, **kwargs) -> 'void'
- setObs(self, *args, **kwargs) -> 'void'
- weight(self, *args, **kwargs) -> 'float_type'
Static methods defined here:
- __swig_destroy__ = delete_rc_ptr_SpartaPot_Restraint(...)
Data descriptors defined here:
- __dict__
dictionary for instance variables (if defined)
- __weakref__
list of weak references to the object (if defined)
- atom
- atom2
- thisown
The membership flag
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realSpartaPot = class SpartaPot(builtins.object) |
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realSpartaPot(*args)
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Methods defined here:
- __deref__(self, *args, **kwargs) -> 'SpartaPot *'
- __init__(self, *args)
- __oldinit__ = __init__(self, *args, **kwargs)
- __ref__(self, *args, **kwargs) -> 'SpartaPot &'
- __repr__ = _swig_repr(self)
- addEnsWeights(self, *args, **kwargs) -> 'void'
- addRestraints(self, *args, **kwargs) -> 'void'
- ambigConst(self, *args, **kwargs) -> 'float_type const'
- calcEnergy(self, *args, **kwargs) -> 'float_type'
- calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
- calcWDerivs(self, *args, **kwargs) -> 'bool const'
- clearEnsWeights(self, *args, **kwargs) -> 'void'
- decrRefCnt(self, *args, **kwargs) -> 'void'
- defaultError(self, *args, **kwargs) -> 'float_type const'
- energyMaybeDerivs0(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivs1(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivs2(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivs3(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivs4(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivsPost(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivsPre(self, *args, **kwargs) -> 'float_type'
- ensWeight(self, *args, **kwargs) -> 'float_type'
- ensWeights(self, *args, **kwargs) -> 'CDSList< float_type >'
- ensWeightsInfo(self, *args, **kwargs) -> 'String'
- getEnsWeights(self, *args, **kwargs) -> 'CDSList< VarEnsWeights > &'
- incrRefCnt(self, *args, **kwargs) -> 'void'
- info(self, *args, **kwargs) -> 'String'
- instanceData(self, *args, **kwargs) -> 'PyObject *'
- instanceName(self, *args, **kwargs) -> 'char const *'
- maxDiff(self, *args, **kwargs) -> 'float_type const'
- numRestraints(self, *args, **kwargs) -> 'int'
- potName(self, *args, **kwargs) -> 'char const *'
- potType(self, *args, **kwargs) -> 'SpartaPot::SpartaPotType const'
- pyXplorHelp(self, *args, **kwargs) -> 'String'
- rawRestraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< SpartaPot_Restraint > >'
- 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'
- restraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< SpartaPot_Restraint > >'
- rms(self, *args, **kwargs) -> 'double'
- scale(self, *args, **kwargs) -> 'float_type const'
- selectionFilter(self, *args, **kwargs) -> 'AtomSel const'
- setAmbigConst(self, *args, **kwargs) -> 'void'
- setCalcWDerivs(self, *args, **kwargs) -> 'void'
- setDefaultError(self, *args, **kwargs) -> 'void'
- setEnsWeights(self, *args, **kwargs) -> 'void'
- setMaxDiff(self, *args, **kwargs) -> 'void'
- setPotType(self, *args, **kwargs) -> 'void'
- setScale(self, *args, **kwargs) -> 'void'
- setSelectionFilter(self, *args, **kwargs) -> 'void'
- setShowAllRestraints(self, *args, **kwargs) -> 'void'
- setThreshold(self, *args, **kwargs) -> 'void'
- setUseSimEnsWeights(self, *args, **kwargs) -> 'void'
- setVerbose(self, *args, **kwargs) -> 'void'
- setWeightType(self, *args, **kwargs) -> 'void'
- showAllRestraints(self, *args, **kwargs) -> 'float_type const'
- showRestraints(self, *args, **kwargs) -> 'String'
- showViolations(self, *args, **kwargs) -> 'String'
- simulation(self, *args) -> 'EnsembleSimulationBase const *'
- sparta(self, *args, **kwargs) -> 'CDS::rc_ptr< SPARTA >'
- threshold(self, *args, **kwargs) -> 'float_type const'
- unRegister(self, *args, **kwargs) -> 'void'
- updateDelta(self, *args, **kwargs) -> 'void'
- updateEnsWeights(self, *args, **kwargs) -> 'void'
- updateValues(self, *args, **kwargs) -> 'void'
- useSimEnsWeights(self, *args, **kwargs) -> 'bool const'
- verbose(self, *args, **kwargs) -> 'bool const'
- violations(self, *args, **kwargs) -> 'float_type'
- weightType(self, *args, **kwargs) -> 'SpartaPot::WeightType const'
Static methods defined here:
- __swig_destroy__ = delete_SpartaPot(...)
Data descriptors defined here:
- __dict__
dictionary for instance variables (if defined)
- __weakref__
list of weak references to the object (if defined)
- cutoffA
- cutoffB
- instanceDataCleanup
- instanceDataCreate
- instanceData_
- modified
- registeredSimulations
- thisown
The membership flag
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