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

Potential term for chemical shifts.
 
This term restrains the chemical shifts of C, CA, CB, N, HA and HN
nuclei using chemical shift predictions from the sparta module. This term
is ensembleSimulation.EnsembleSimulation - aware.
 
Constructor:
 
  It is suggested that this potential term be created using the helper 
  function spartaPotTools.create_SpartaPot().
 
  PosRMSDPot(instanceName,
             spartaObj,
             selectionFilter) - creates a potential term with the given name.
                                spartaObj specifies a sparta.SPARTA
                                object. The selectionFilter argument is
                                is used to filter restraints read in.
  
Methods:
 
 
  calcEnergy()                    - calcs energy
  calcEnergyAndDerivs(DerivList)  - calcs energy and derivative info
    note that these routines also update all other potential-specific data.
 
  addRestraints(restraints) - add restraints in the given string. The format
                              for reading native Xplor-NIH chemical shift 
                              assignment statements is given below. Other
                              input formats are supported by
                              spartaPotTools.create_SpartaPot().
 
  simulation()               - return the associated simulation.Simulation
 
  rms()                      - report rmsd value for this potential term.
  numRestraints()            - report number of restraints defined for this 
                               term.
  violations()               - report number of violations for this term.
 
  info()                     - return a string giving summary info for this
                             - term.
 
  showRestraints(violated)   - return a string listing restraints. If the 
                               boolean violated is True, only violated 
                               restraints are included, else all restraints are
                               listed.
  showViolations()           - return a string listing violated restraints.
 
  restraints()               - return a list of restraints.
 
  rawRestraints()            - return restraint list without updating 
                               internal values (energy, computed
                               chem. shifts, etc.)
 
  sparta()                   - return the associated sparta.Sparta
                               object.
 
 
 
Read-Write accessors:
  scale         - scale factor for potential
  potType       - potential type: 'harmonic' or 'square' [default: harmonic]
  weightType    - potential type: 'chi2' or 'one' [default: chi2]
  defaultError  - value to use for chemical shift error, if it is not
                  specified in the shift assignment table.
  ambigConst    - value for kAmbig - for ambiguous glycine HA assignment.
                  See below. [default:  0.1]
  maxDiff       - value at which the potential switches from quadratic to
                  logarithmic. See below. [default: 10 ppm]
  threshold     - tolerance for violation determination.
  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. [0]
 
  useSimEnsWeight - whether to use the ensemble wieghts set with setEnsWeights
                    or to use those of the underlying EnsembleSimulation.
  ensWeights      - a sequence of ensemble weights to use when calculating 
                    the ensemble- averaged value of each chemical shift. By 
                    default, the weights of the underlying EnsembleSimulation 
                    are used. If these are overridden by calling the 
                    setEnsWeights method, and useSimEnsWeight is set to False. 
 
  verbose       - whether or not to print informational messages. [False]
 
The restraint class terms have the following methods
 
  calcd()       - the most recent calculated value.
  obs()         - the observed value. 
  diff()        - return calcd() - obs()
  err()         - input error value.
  weight()      - weight for this restraint.
  comment()     - associated comment.
  name()      - return a descriptive string.
 
  calcd2()      - XXX
  obs2()        - XXX
 
 
  setObs(val)   - set the obs value.
  setErr(val)   - set the err value.
 
 calcd_contrib(m)  - return the chemical shift contribution of the
                     ensemble member specified by the index m - the
                     current ensmble if this argument is omitted. 
 calcd_contrib2(m) - (for ambiguous restraints) return the chemical
                     shift contribution of atom2 in the ensemble
                     member specified by the index m - the current
                     ensmble if this argument is omitted.  
 
and the members
   atom  - associated atom.
   atom2 - XXX.
   pot  - the associated SpartaPot object.
 
 
The native input format for restraints is a file with entries:
 
  assignment (selection) obs [err] ! comment
 
Other input is ignored. For ambiguous restraints (currently only
glycine HA ambiguous restraints are supported), there must be two
assignment statements specifying the two observed chemical shift
values. 
 
 
The potential term is defined as
 
  E = scale() * sum_i w_i * energy_i
 
    where the sum is over all restraints, w_i is  1/err_i^2
  if err_i is nonzero and weightType=='chi2'. energy_i is the
  corresponding energy.
 
For each restraint, the energy is calculated as
 
   (|calcd - obs| - x)^2          , for |calcd - obs| - x < maxDiff
   log(A(|calcd - obs| - x) + B)  , for |calcd - obs| - x > maxDiff
 
   for non-ambiguous restraints, where x=0 for potType==harmonic and
   x=err for potType==square. The constants A and B are chosen to make the
   energy and its first derivative continuous. For ambiguous
   restraints the energy is 
 
   ( calcdSum - obsSum )^2   +
 
        (|calcdDiff|-|obsDiff|)^2           
                     if |calcdDiff| > |obsDiff|
        kAmbig (|calcdDiff| - |obsDiff|)^2  
                     if |calcdDiff| <= |obsDiff| and |calcdDiff| > |obsDiff|/2
        kAmbig ( 1/2*obsDiff^2  - calcdDiff^2 )^2
                     otherwise
  
    
where calcdDiff=calcd-calcd2, obsDiff=obs-obs2. This later function is
taken from K.L. Constantine, M.S. Friedrichs, L. Mueller, and
R.E. Bruccoleri, J. Magn. Reson. B 108, 176 (1995).
 
 
 
# 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_SpartaPot_Restraint
EnsemblePot
SpartaPot_LetterClass
Modified
ModifiedBase
Restraint_Sparta
SpartaPot
SpartaPot_Restraint
VarEnsWeights
rc_EnsemblePot
rc_ptr_SpartaPot_Restraint

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

 
  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

 
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_Sparta(builtins.object)
    Restraint_Sparta(*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_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

 
class SpartaPot_LetterClass(EnsemblePot)
    SpartaPot_LetterClass(*args, **kwargs)
 

 
 
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) -> 'EnsembleSimulation 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)

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

 
  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

 
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_SpartaPot_Restraint(builtins.object)
    rc_ptr_SpartaPot_Restraint(*args)
 

 
  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

 
realSpartaPot = class SpartaPot(builtins.object)
    realSpartaPot(*args)
 

 
  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) -> 'EnsembleSimulation 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

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