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- builtins.object
-
- CDSList_csPot_Restraint
- EnsemblePot
-
- csPot_LetterClass
- Modified
- ModifiedBase
- Restraint_csPot
-
- csPot_Restraint
- VarEnsWeights
- csPot
- rc_EnsemblePot
- rc_ptr_csPot_Restraint
class CDSList_csPot_Restraint(builtins.object) |
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CDSList_csPot_Restraint(*args)
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Methods defined here:
- __delitem__(self, *args, **kwargs) -> 'void'
- __getitem__(self, *args) -> 'CDSList< CDS::rc_ptr< csPot_Restraint > >'
- __getslice__(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< csPot_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_csPot_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_csPot(builtins.object) |
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Restraint_csPot(*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_csPot(...)
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 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 csPot_LetterClass(EnsemblePot) |
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csPot_LetterClass(*args, **kwargs)
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- Method resolution order:
- csPot_LetterClass
- EnsemblePot
- builtins.object
Methods defined here:
- __init__(self, *args, **kwargs)
- Initialize self. See help(type(self)) for accurate signature.
- __repr__ = _swig_repr(self)
- addRestraint(self, *args, **kwargs) -> 'void'
- addRestraints(self, *args, **kwargs) -> 'void'
- camshift(self, *args, **kwargs) -> 'CamShift *'
- domainSel(self)
- energyMaybeDerivs1(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivs2(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivs3(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivs4(self, *args, **kwargs) -> 'float_type'
- energyMaybeDerivs5(self, *args, **kwargs) -> 'float_type'
- info(self, *args, **kwargs) -> 'String'
- numRestraints(self, *args, **kwargs) -> 'int'
- potType(self, *args, **kwargs) -> 'csPot::csPotType'
- pyXplorHelp(self, *args, **kwargs) -> 'String'
- read_cs_data_to_restraints(self, *args, **kwargs) -> 'void'
- removeRestraint(self, *args, **kwargs) -> 'void'
- restraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< csPot_Restraint > >'
- rms(self, *args, **kwargs) -> 'double'
- selection(self, *args, **kwargs) -> 'AtomSel const'
- selectionFilter(self, *args, **kwargs) -> 'AtomSel const'
- setDomainSel(self, val)
- setPotType(self, *args, **kwargs) -> 'void'
- setSelection(self, *args, **kwargs) -> 'void'
- setSelectionFilter(self, *args, **kwargs) -> 'void'
- setShowAllRestraints(self, *args, **kwargs) -> 'void'
- setVerbose(self, *args, **kwargs) -> 'void'
- setVoid(self, *args, **kwargs) -> 'void'
- showAllRestraints(self, *args, **kwargs) -> 'float_type const'
- showRestraints(self, *args, **kwargs) -> 'String'
- showViolations(self, *args, **kwargs) -> 'String'
- verbose(self, *args, **kwargs) -> 'bool const'
- version(self, *args, **kwargs) -> 'String const'
- violations(self, *args, **kwargs) -> 'float_type'
Static methods defined here:
- __swig_destroy__ = delete_csPot_LetterClass(...)
Data descriptors defined here:
- D_dEdD
- energy
- thisown
The membership flag
Data and other attributes defined here:
- HARMONIC = 0
- HYPERBOLIC = 2
- SQUARE = 1
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'
- energyMaybeDerivs0(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 csPot_Restraint(Restraint_csPot) |
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csPot_Restraint(*args, **kwargs)
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- Method resolution order:
- csPot_Restraint
- Restraint_csPot
- builtins.object
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'
- deriv(self, *args, **kwargs) -> 'void'
- energy(self, *args, **kwargs) -> 'float_type'
- err(self, *args, **kwargs) -> 'float_type'
- getContrib(self, *args, **kwargs) -> 'float_type'
- name(self, *args, **kwargs) -> 'String'
- obs(self, *args, **kwargs) -> 'float_type'
- setErr(self, *args, **kwargs) -> 'void'
- setObs(self, *args, **kwargs) -> 'void'
Static methods defined here:
- __swig_destroy__ = delete_csPot_Restraint(...)
Data descriptors defined here:
- CS
- CS_calc
- atomSel
- beta
- calcd_
- chem_type
- contrib
- deltaMinusErr
- deltaPlusErr
- ep
- error
- factor
- gamma
- numb
- ok_
- res_num
- thisown
The membership flag
- x0
Methods inherited from Restraint_csPot:
- diff(self, *args, **kwargs) -> 'float_type'
- setName(self, *args, **kwargs) -> 'void'
- violated(self, *args, **kwargs) -> 'bool'
Data descriptors inherited from Restraint_csPot:
- __dict__
dictionary for instance variables (if defined)
- __weakref__
list of weak references to the object (if defined)
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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_csPot_Restraint(builtins.object) |
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rc_ptr_csPot_Restraint(*args)
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Methods defined here:
- __deref__(self, *args, **kwargs) -> 'csPot_Restraint *'
- __init__(self, *args)
- Initialize self. See help(type(self)) for accurate signature.
- __ref__(self, *args, **kwargs) -> 'csPot_Restraint &'
- __repr__ = _swig_repr(self)
- calcContrib(self, *args, **kwargs) -> 'void'
- calcd(self, *args, **kwargs) -> 'float_type'
- count(self, *args, **kwargs) -> 'int'
- decr(self, *args, **kwargs) -> 'void'
- deriv(self, *args, **kwargs) -> 'void'
- diff(self, *args, **kwargs) -> 'float_type'
- energy(self, *args, **kwargs) -> 'float_type'
- err(self, *args, **kwargs) -> 'float_type'
- forceDelete(self, *args, **kwargs) -> 'void'
- getContrib(self, *args, **kwargs) -> 'float_type'
- incr(self, *args, **kwargs) -> 'void'
- name(self, *args, **kwargs) -> 'String'
- obs(self, *args, **kwargs) -> 'float_type'
- ptr(self, *args, **kwargs) -> 'csPot_Restraint *'
- release(self, *args, **kwargs) -> 'csPot_Restraint *'
- reset(self, *args, **kwargs) -> 'void'
- setErr(self, *args, **kwargs) -> 'void'
- setName(self, *args, **kwargs) -> 'void'
- setObs(self, *args, **kwargs) -> 'void'
- violated(self, *args, **kwargs) -> 'bool'
Static methods defined here:
- __swig_destroy__ = delete_rc_ptr_csPot_Restraint(...)
Data descriptors defined here:
- CS
- CS_calc
- __dict__
dictionary for instance variables (if defined)
- __weakref__
list of weak references to the object (if defined)
- atomSel
- beta
- calcd_
- chem_type
- contrib
- deltaMinusErr
- deltaPlusErr
- ep
- error
- factor
- gamma
- numb
- ok_
- res_num
- thisown
The membership flag
- x0
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realcsPot = class csPot(builtins.object) |
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realcsPot(*args)
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Methods defined here:
- __deref__(self, *args, **kwargs) -> 'csPot *'
- __init__(self, *args)
- __oldinit__ = __init__(self, *args, **kwargs)
- __ref__(self, *args, **kwargs) -> 'csPot &'
- __repr__ = _swig_repr(self)
- addEnsWeights(self, *args, **kwargs) -> 'void'
- addRestraint(self, *args, **kwargs) -> 'void'
- addRestraints(self, *args, **kwargs) -> 'void'
- calcEnergy(self, *args, **kwargs) -> 'float_type'
- calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
- calcWDerivs(self, *args, **kwargs) -> 'bool const'
- camshift(self, *args, **kwargs) -> 'CamShift *'
- clearEnsWeights(self, *args, **kwargs) -> 'void'
- decrRefCnt(self, *args, **kwargs) -> 'void'
- domainSel(self)
- 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'
- energyMaybeDerivs5(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 *'
- numRestraints(self, *args, **kwargs) -> 'int'
- potName(self, *args, **kwargs) -> 'char const *'
- potType(self, *args, **kwargs) -> 'csPot::csPotType'
- pyXplorHelp(self, *args, **kwargs) -> 'String'
- read_cs_data_to_restraints(self, *args, **kwargs) -> 'void'
- refCnt(self, *args, **kwargs) -> 'int'
- registerInstanceData(self, *args, **kwargs) -> 'void'
- registerTo(self, *args, **kwargs) -> 'void'
- removeRestraint(self, *args, **kwargs) -> 'void'
- resetInstanceName(self, *args, **kwargs) -> 'void'
- resetPotName(self, *args, **kwargs) -> 'void'
- restraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< csPot_Restraint > >'
- rms(self, *args, **kwargs) -> 'double'
- scale(self, *args, **kwargs) -> 'float_type const'
- selection(self, *args, **kwargs) -> 'AtomSel const'
- selectionFilter(self, *args, **kwargs) -> 'AtomSel const'
- setCalcWDerivs(self, *args, **kwargs) -> 'void'
- setDomainSel(self, val)
- setEnsWeights(self, *args, **kwargs) -> 'void'
- setPotType(self, *args, **kwargs) -> 'void'
- setScale(self, *args, **kwargs) -> 'void'
- setSelection(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'
- setVoid(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 *'
- 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'
- version(self, *args, **kwargs) -> 'String const'
- violations(self, *args, **kwargs) -> 'float_type'
Static methods defined here:
- __swig_destroy__ = delete_csPot(...)
Data descriptors defined here:
- D_dEdD
- __dict__
dictionary for instance variables (if defined)
- __weakref__
list of weak references to the object (if defined)
- energy
- instanceDataCleanup
- instanceDataCreate
- instanceData_
- modified
- registeredSimulations
- thisown
The membership flag
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