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

sardcPot
 
steric alignment residual dipolar coupling potential
 
See: Jie-rong Huang, Stephan Grzesiek,``Ensemble calculations of
unstructured proteins constrained by RDC and PRE data: a case study of
urea-denatured ubiquitin'', J. Am. Chem. Soc. 132, 694-705 (2010).
 
constructor:   
        SARDCPot(instanceName, tensor, restraints)
 
        -instanceName is a user-specified identifier.
        -tensor is a saTensor.SATensor object which describes the
         steric aligment tensor.
        -restraints is an restraint table (the format is described below)
 
methods:
   linkTo(term)                      - specify an SARDC potential term with which
                                 to share avectorScale. In a PotList,
                                 the term specified in linkTo should be
                                 before the current term.
   irredTensor(member)         - given a ensemble member index, return
                                 the scaled alignment tensor in irreducible 
                                 form. If member index is omitted, that of
                                 the current ensemble member is returned.
   chisq()                     - Obtain the chi-squared value
   
   addRestraints(string,
                 useDist=False,
                 useSign=True )- add restraints. The 1/r^3 distance dependence
                                 of each restraint can be enabled by specifying
                                 useDist=True, while the sign can be ignored
                                 with useSign=False.
   calcEnergy()                - calc energy, returns the energy value.
   calcEnergyAndDerivs(derivs) - calc energy, derivs, returns
                               the energy value. 
   deviation()     - return average of deviation of ensemble members
   numRestraints() - return the number of restraints defined for
                  this term. 
   violations()    - return number of violations
   info()                    - current info about the state of
                            this instance
   showViolations()          - return a string listing violated restraints. 
   showRestraints(violated)  - return info on restraints. Argument
                               violated is boolean specifying whether
                               to return only violated restraints. 
   
   restraints()             - return a list of restraints. See the
                              description of the Restraint class below. 
   rawRestraints()          - return a list of restraints, without
                              calling calcEnergy to update calculated
                              values. See the description of the
                              Restraint class below. 
   simulation()             - return the associated simulation.Simulation.
 
 The following members can be read using the method named member() and set
 using the method setMember(val) [defaults in square brackets]
 
        scale        - scale factor (force constant) [1]
        threshold    - threshold in violation calculation [0]
        potType   - type of potential: "harmonic" or "square" ["harmonic"]
        aveType   - type of averaging to use for indistinguishable atoms:  
                    "sum", "average", or "pairwise". In pairwise
                    averaging, the two atom selections for each
                    restraint must selection the same number of atoms,
                    and the averaging is done in order over pairs of
                    atoms from each selection. This is useful for
                    multimers whose subunits are labeled with
                    different segids. ["average"]
        avectorScale  - the overall scale factor (determined from 
                        fit to experiment) applied to the alignment
                        tensor.
        optimizeScale - boolean which, if False, disables the automatic 
                        optimization of avectorScale. [True]
        omitTensorGrad - boolean which, if True, disables computation of 
                         the gradient with respect to the alignment
                         tensor. This can be useful in late stages of 
                         refinement to prevent unphysical distortions of
                         surface regions. [False]
        showAllRestraints - boolean which changes the behavior of 
                            showViolations. If this parameter is set to True, 
                            the behavior of showViolations is modified such 
                            that all restraints are printed. Violated 
                            restraints are indicated by an asterisk in the 
                            first column. [False]
 
 public members:
 
      tensor           - the associated saTensorSATensor used for
                         alignment.
      avectorScaleUp   - numerator in computation of avectorScalea
      avectorScaleDown - denominator in computation of avectorScalea
 
 
assignment table:
  entries in the restraint list can have the following form
 
      assign ( sel m ) ( sel n  )  obs error1 error2 distance useSign
 
  where the m and n selections specify the atoms involved in the interaction. 
  The observed RDCs are given by obs argument.
  The error bounds are given by error1 and error2.  If error2 is set
  as 0, it defaults to error1.  The argument of distance can be
  defined for fixed geometry RDCs.  For variable distances, this
  argument is set to 0.  If the sign of observed RDCs is sure, set as
  0; otherwise set as 1. See the above entry for aveType for the
  handling of selections containing multiple atoms. Alternatively, the
  restraints can be in the format specified in rdcPot.
 
Restraint class
 
methods:
  energy() - energy due to this restraint
  calcd()  - calculated value of dipolar coupling (ensemble average).
  obs()    - observed value of dipolar coupling.
  diff()   - difference between calcd and obs
 
  plusErr(), minusErr() - bounds for the square well potential
 
  aSelection() - atomSel for atom A
  bSelection() - atomSel for atom B
 
  calced_contrib() - list of contributions due to each ensemble member.
 
  deviation() - measure of spread between different ensemble members
 
  Dmax() - the value of the dipolar coupling prefactor, known internally
           as scale. This includes the product of gyromagnetic ratios, 
           divided by r^3, if useDistance=False.
 
 The following members can be read using member() or set using setMember(). 
 I.e. restraint.setObs( 1.2 )
   
   obs         - observed RDC value
   useSign     - whether to use the sign of the RDC
   useDistance - If true, divide the computed RDC by r_AB^3, where r_AB is the
                 distance between nuclei in the structure.
   
   err      - the experimental error.
 
   
 
 
 
 
 
 
# 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_SARDCPot_Restraint
EnsemblePot
SARDCPot_LetterClass
Modified
ModifiedBase
Restraint_SARDCPot
SARDCPot_Restraint
SARDCPot
VarEnsWeights
rc_EnsemblePot
rc_ptr_SARDCPot_Restraint

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

 
  Methods defined here:
__delitem__(self, *args, **kwargs) -> 'void'
__getitem__(self, *args) -> 'CDSList< CDS::rc_ptr< SARDCPot_Restraint > >'
__getslice__(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< SARDCPot_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_SARDCPot_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

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

 
  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) -> 'EnsembleSimulation 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

 
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)
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 Restraint_SARDCPot(builtins.object)
    Restraint_SARDCPot(*args, **kwargs)
 

 
  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_SARDCPot(...)

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 SARDCPot_LetterClass(EnsemblePot)
    SARDCPot_LetterClass(*args, **kwargs)
 

 
 
Method resolution order:
SARDCPot_LetterClass
EnsemblePot
builtins.object

Methods defined here:
__init__(self, *args, **kwargs)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)
addDependent(self, *args, **kwargs) -> 'void'
addRestraint(self, *args, **kwargs) -> 'void'
addRestraints(self, *args, **kwargs) -> 'void'
aveType(self, *args, **kwargs) -> 'SARDCPot::SARDCAveType'
avectorScale(self, *args, **kwargs) -> 'float_type const'
chisq(self, *args, **kwargs) -> 'float_type'
deviation(self, *args, **kwargs) -> 'float_type'
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'
info(self, *args, **kwargs) -> 'String'
irredTensor(self, *args, **kwargs) -> 'SATensor::Vec5'
linkTo(self, *args, **kwargs) -> 'void'
numRestraints(self, *args, **kwargs) -> 'int'
omitTensorGrad(self, *args, **kwargs) -> 'bool const'
optimizeScale(self, *args, **kwargs) -> 'bool const'
potType(self, *args, **kwargs) -> 'SARDCPot::SARDCPotType'
pyXplorHelp(self, *args, **kwargs) -> 'String'
rawRestraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< SARDCPot_Restraint > >'
removeRestraint(self, *args, **kwargs) -> 'void'
restraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< SARDCPot_Restraint > >'
rms(self, *args, **kwargs) -> 'float_type'
setAveType(self, *args, **kwargs) -> 'void'
setAvectorScale(self, *args, **kwargs) -> 'void'
setOmitTensorGrad(self, *args, **kwargs) -> 'void'
setOptimizeScale(self, *args, **kwargs) -> 'void'
setPotType(self, *args, **kwargs) -> 'void'
setShowAllRestraints(self, *args, **kwargs) -> 'void'
setVerbose(self, *args, **kwargs) -> 'void'
showAllRestraints(self, *args, **kwargs) -> 'bool const'
showRestraints(self, *args, **kwargs) -> 'String'
showViolations(self, *args, **kwargs) -> 'String'
simulation(self, *args, **kwargs) -> 'EnsembleSimulation const *'
verbose(self, *args, **kwargs) -> 'bool const'
violations(self, *args, **kwargs) -> 'float_type'

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

Data descriptors defined here:
avectorScaleDown

 
avectorScaleUp

 
tensor

 
thisown

 
The membership flag

Data and other attributes defined here:
AVE = 0
HARMONIC = 0
LINEAR = 2
LINEARSQUARE = 3
PAIRWISE = 2
SQUARE = 1
SUM = 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'
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'
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)

 
class SARDCPot_Restraint(Restraint_SARDCPot)
    SARDCPot_Restraint(*args, **kwargs)
 

 
 
Method resolution order:
SARDCPot_Restraint
Restraint_SARDCPot
builtins.object

Methods defined here:
Dmax(self, *args, **kwargs) -> 'float_type'
__init__(self, *args, **kwargs)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)
aSelection(self, *args, **kwargs) -> 'AtomSel'
aveSize(self, *args, **kwargs) -> 'int'
bSelection(self, *args, **kwargs) -> 'AtomSel'
bondVectors(self, *args, **kwargs) -> 'CDSList< Vec3 >'
calcd(self, *args, **kwargs) -> 'float_type'
calcd_contrib(self, *args, **kwargs) -> 'CDSList< float_type >'
deriv(self, *args, **kwargs) -> 'void'
deviation(self, *args, **kwargs) -> 'float_type'
err(self, *args, **kwargs) -> 'float_type'
minusErr(self, *args, **kwargs) -> 'float_type'
name(self, *args, **kwargs) -> 'String'
obs(self, *args, **kwargs) -> 'float_type'
ok(self, *args, **kwargs) -> 'int'
plusErr(self, *args, **kwargs) -> 'float_type'
setErr(self, *args, **kwargs) -> 'void'
setObs(self, *args, **kwargs) -> 'void'
setUseDistance(self, *args, **kwargs) -> 'void'
setUseSign(self, *args, **kwargs) -> 'void'
useDistance(self, *args, **kwargs) -> 'bool const'
useSign(self, *args, **kwargs) -> 'bool const'

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

Data descriptors defined here:
thisown

 
The membership flag
verbose

 

Methods inherited from Restraint_SARDCPot:
diff(self, *args, **kwargs) -> 'float_type'
setName(self, *args, **kwargs) -> 'void'
violated(self, *args, **kwargs) -> 'bool'

Data descriptors inherited from Restraint_SARDCPot:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)

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

 
  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

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

 
  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

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

 
  Methods defined here:
Dmax(self, *args, **kwargs) -> 'float_type'
__deref__(self, *args, **kwargs) -> 'SARDCPot_Restraint *'
__init__(self, *args)
Initialize self.  See help(type(self)) for accurate signature.
__ref__(self, *args, **kwargs) -> 'SARDCPot_Restraint &'
__repr__ = _swig_repr(self)
aSelection(self, *args, **kwargs) -> 'AtomSel'
aveSize(self, *args, **kwargs) -> 'int'
bSelection(self, *args, **kwargs) -> 'AtomSel'
bondVectors(self, *args, **kwargs) -> 'CDSList< Vec3 >'
calcd(self, *args, **kwargs) -> 'float_type'
calcd_contrib(self, *args, **kwargs) -> 'CDSList< float_type >'
count(self, *args, **kwargs) -> 'int'
decr(self, *args, **kwargs) -> 'void'
deriv(self, *args, **kwargs) -> 'void'
deviation(self, *args, **kwargs) -> 'float_type'
diff(self, *args, **kwargs) -> 'float_type'
err(self, *args, **kwargs) -> 'float_type'
forceDelete(self, *args, **kwargs) -> 'void'
incr(self, *args, **kwargs) -> 'void'
minusErr(self, *args, **kwargs) -> 'float_type'
name(self, *args, **kwargs) -> 'String'
obs(self, *args, **kwargs) -> 'float_type'
ok(self, *args, **kwargs) -> 'int'
plusErr(self, *args, **kwargs) -> 'float_type'
ptr(self, *args, **kwargs) -> 'SARDCPot_Restraint *'
release(self, *args, **kwargs) -> 'SARDCPot_Restraint *'
reset(self, *args, **kwargs) -> 'void'
setErr(self, *args, **kwargs) -> 'void'
setName(self, *args, **kwargs) -> 'void'
setObs(self, *args, **kwargs) -> 'void'
setUseDistance(self, *args, **kwargs) -> 'void'
setUseSign(self, *args, **kwargs) -> 'void'
useDistance(self, *args, **kwargs) -> 'bool const'
useSign(self, *args, **kwargs) -> 'bool const'
violated(self, *args, **kwargs) -> 'bool'

Static methods defined here:
__swig_destroy__ = delete_rc_ptr_SARDCPot_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
verbose

 

 
realSARDCPot = class SARDCPot(builtins.object)
    realSARDCPot(*args)
 

 
  Methods defined here:
__deref__(self, *args, **kwargs) -> 'SARDCPot *'
__init__(self, *args)
__oldinit__ = __init__(self, *args, **kwargs)
__ref__(self, *args, **kwargs) -> 'SARDCPot &'
__repr__ = _swig_repr(self)
addDependent(self, *args, **kwargs) -> 'void'
addEnsWeights(self, *args, **kwargs) -> 'void'
addRestraint(self, *args, **kwargs) -> 'void'
addRestraints(self, *args, **kwargs) -> 'void'
aveType(self, *args, **kwargs) -> 'SARDCPot::SARDCAveType'
avectorScale(self, *args, **kwargs) -> 'float_type const'
calcEnergy(self, *args, **kwargs) -> 'float_type'
calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
calcWDerivs(self, *args, **kwargs) -> 'bool const'
chisq(self, *args, **kwargs) -> 'float_type'
clearEnsWeights(self, *args, **kwargs) -> 'void'
decrRefCnt(self, *args, **kwargs) -> 'void'
deviation(self, *args, **kwargs) -> 'float_type'
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 *'
irredTensor(self, *args, **kwargs) -> 'SATensor::Vec5'
linkTo(self, *args, **kwargs) -> 'void'
numRestraints(self, *args, **kwargs) -> 'int'
omitTensorGrad(self, *args, **kwargs) -> 'bool const'
optimizeScale(self, *args, **kwargs) -> 'bool const'
potName(self, *args, **kwargs) -> 'char const *'
potType(self, *args, **kwargs) -> 'SARDCPot::SARDCPotType'
pyXplorHelp(self, *args, **kwargs) -> 'String'
rawRestraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< SARDCPot_Restraint > >'
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< SARDCPot_Restraint > >'
rms(self, *args, **kwargs) -> 'float_type'
scale(self, *args, **kwargs) -> 'float_type const'
setAveType(self, *args, **kwargs) -> 'void'
setAvectorScale(self, *args, **kwargs) -> 'void'
setCalcWDerivs(self, *args, **kwargs) -> 'void'
setEnsWeights(self, *args, **kwargs) -> 'void'
setOmitTensorGrad(self, *args, **kwargs) -> 'void'
setOptimizeScale(self, *args, **kwargs) -> 'void'
setPotType(self, *args, **kwargs) -> 'void'
setScale(self, *args, **kwargs) -> 'void'
setShowAllRestraints(self, *args, **kwargs) -> 'void'
setThreshold(self, *args, **kwargs) -> 'void'
setUseSimEnsWeights(self, *args, **kwargs) -> 'void'
setVerbose(self, *args, **kwargs) -> 'void'
showAllRestraints(self, *args, **kwargs) -> 'bool const'
showRestraints(self, *args, **kwargs) -> 'String'
showViolations(self, *args, **kwargs) -> 'String'
simulation(self, *args, **kwargs) -> 'EnsembleSimulation 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'
violations(self, *args, **kwargs) -> 'float_type'

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

Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

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

 
avectorScaleUp

 
instanceDataCleanup

 
instanceDataCreate

 
instanceData_

 
modified

 
registeredSimulations

 
tensor

 
thisown

 
The membership flag

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