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

chemical shift anisotropy potential
 
 One normally creates CSAPot object using the create_CSAPot function within 
the csaPotTools module.
 
constructor:   
        CSAPot(instanceName,
               oTensor
               restraints,
               simulation)
  
  instanceName is a user-specified identifier. oTensor specifies an 
  alignment VarTensor object. restraints is an optional XPLOR-style
  CSA restraint table. simulation is an optional Simulation specification.
 
members:
  oTensor - the VarTensor alignment tensor object.
 
methods:
  addRestraints(restraintList) - add the specified XPLOR-style CSA
                                 restraint table. Note that this is a 
                                 string, and not a filename.
 
  removeRestraint(num)         - remove the specified restraint. Restraints
                                 are numbered from zero. Note that
                                 after a restraint is removed, all
                                 restraints with larger indices will be
                                 renumbered.
 
  calcEnergy()                 - calc energy, returns the energy value.
  calcEnergyAndDerivs(derivs)  - calc energy, derivs, returns the energy value.
 
 
 
  rms()           - return the rms of calcedShift - effShift
  numRestraints() - the number of restraints defined for this term.
  deviation()     - return average of deviation of ensemble members
  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.
  simulation() - return the associated simulation.
 
  ensWeigth(index) - return the ensemble weight associated with the
                     specified member.
  setEnsWeights(vals) - use the specified ensemble weights instead of those
                        in the underlying EnsembleSimulation.
 
 
 The following parameters can be set [defaults in square brackets]
 
  verbose    - if true, sporadically spit out info [False]
  scale             - scale factor (force constant) [1]
  threshold  - threshold in violation calculation [0]
  potType    - type of potential: "harmonic" or "square" ["harmonic"]
  sigma      - principal moments of the chemical shift tensor, in the order
               (sigma_xx, sigma_yy, sigma_zz) along the tensor principal axes 
               (Ux, Uy, Uz) defined below. The units are ppb. 
  DaScale    - scale factor for Da in the CSA calculations so that the Da
               from RDC calculations can be directly used. The value of
               this factor should be 
               mu_0 h / (8 pi^3) * gammaA * gammaB / rAB^3. 
               For distances in angstrom, and gyromagnetic ratios in 
               Hz/Tesla, this value is
               3.3568061 x 10^{-4} * gammaA * gammaB / rAB^3.
               This from JACS 120, 6836 (1998).
               [default: 1]
  tensorClass- type of tensor (how to interpret beta and gamma angles).
               Valid values are BISECT and BOND. [BISECT]
  beta       - beta rotation used in calculating the tensor principal axes
               from the atom selections. [0]
  gamma      - gamma rotation used in calculating the tensor principal axes
               from the atom selections. [0]
  atomOrder  - string mapping selection atoms 1, 2 and 3 onto axis definition 
               atoms a, b, and c. "123" maps 1->a,  2->b and 3->c. Supported
               values are "123", "132", and "231". ["123"]
  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.
 
 the above quantities may be retrieved using the member function form
 quantity(), while they are set using the form setQuantity(value).
 
assignment table:
  entries in the restraint list have the following form
 
      assign ( sel OO ) ( sel Z  ) ( sel X  ) ( sel  Y )
             ( sel 1  ) ( sel 2  ) ( sel 3  )  obsShift error1 [error2]
 
  where the first four selections are present for compatibility with
  XPLOR assignment tables, and are ignored. The 1, 2 and 3 selections,
  in concert with atomOrder and tensorClass, specify the atoms used to
  define the chemical shift tensor. The observed chemical shift is
  given (in ppb) by the obsShift argument, and the error bounds are
  given by error1 and error2.  If error2 is absent, it defaults to
  error1.
 
 The principal axes of the CSA tensor are calculated from the
 positions of the three selected atoms in terms of qx, qy, and qz.
     qz = (qb-qa) X (qc-qa);
          | qb+qc-2*qa , if tensorClass==BISECT
     qy = |
          | qb-qa      , if tensorClass=BOND
     qx = qy X qz
 Unit vectors along qx,qy,qz are denoted as ux,uy,uz, respectively.
 The principal axes Ux, Uy, Uz are then
        
       ( Ux,Uy,Uz ) = (ux,uy,uz) * R,
 
 with the orienting matrix R given by:
 
        R = Ry(gamma) * Rz(beta),
 
 where Ry and Rz are rotation matrices about the y and z axes,
 respectively.  
 
 The chemical shift anisotropy is then given by the equation
 
   calcedShift =  sum_{i,j} A_i sigma_j * cos(theta_{i,j})^2 / DaScale
 
 where A_i is a principal moment of the alignment tensor, sigma_j is
 a the principal moment of the CSA tensor, and theta_{i,j}
 is the angle between the ith alignment tensor principal axis and
 the jth CSA tensor principal axis.
 
 
 
 The energy function is defined as
 
        1/2 * scale * (calcedShift - effShift)^2
 
 where for potType=harmonic, effShift = obsShift. For potType=square,
 
       effShift = calcedShift, if 
                    obsShift-error1 < calcedShift < obsShift+error2
                = calcedShift+error1, if calcedShift < obsShift-error1
                = calcedShift-error2, if calcedShift > obsShift+error2
 
 
Restraint class
 
methods:
  energy() - energy due to this restraint
    
  calcd()  - calculated value of the chemical shift (ensemble average).
  obs()    - observed value of chemical shift.
  diff()   - difference between calcd and obs
 
  plusErr(), minusErr() - bounds for the square well potential
 
  Selection1() - atomSel for atom 1
  Selection2() - atomSel for atom 2
  Selection3() - atomSel for atom 3
 
  calced_contrib() - list of contributions due to each ensemble member.
 
  deviation() - measure of spread between different ensemble members
 
  tensor(ensembleIndex=0) - return the CSA tensor of the specified ensemble
                            member.
 
 
 
# 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_CSAPot_Restraint
CDSList_FloatPair
CSAPot
EnsemblePot
CSAPot_LetterClass
Modified
ModifiedBase
Restraint_CSAPot
CSAPot_Restraint
VarEnsWeights
rc_EnsemblePot
rc_ptr_CSAPot_Restraint

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

 
  Methods defined here:
__delitem__(self, *args, **kwargs) -> 'void'
__getitem__(self, *args) -> 'CDSList< CDS::rc_ptr< CSAPot_Restraint > >'
__getslice__(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< CSAPot_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_CSAPot_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 CDSList_FloatPair(builtins.object)
    CDSList_FloatPair(*args)
 

 
  Methods defined here:
__delitem__(self, *args, **kwargs) -> 'void'
__getitem__(self, *args) -> 'CDSList< Pair< double,double > >'
__getslice__(self, *args, **kwargs) -> 'CDSList< Pair< double,double > >'
__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_FloatPair(...)

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 CSAPot_LetterClass(EnsemblePot)
    CSAPot_LetterClass(*args, **kwargs)
 

 
 
Method resolution order:
CSAPot_LetterClass
EnsemblePot
builtins.object

Methods defined here:
DaScale(self, *args, **kwargs) -> 'float_type const'
__init__(self, *args, **kwargs)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)
addRestraints(self, *args, **kwargs) -> 'void'
atomOrder(self, *args, **kwargs) -> 'CSAPot::CSAAtomOrder'
beta(self, *args, **kwargs) -> 'float_type'
deviation(self, *args, **kwargs) -> 'double'
energyMaybeDerivs0(self, *args, **kwargs) -> 'float_type'
energyMaybeDerivs1(self, *args, **kwargs) -> 'float_type'
energyMaybeDerivsPost(self, *args, **kwargs) -> 'float_type'
gamma(self, *args, **kwargs) -> 'float_type'
info(self, *args, **kwargs) -> 'String'
numRestraints(self, *args, **kwargs) -> 'int'
potType(self, *args, **kwargs) -> 'CSAPot::CSAPotType'
pyXplorHelp(self, *args, **kwargs) -> 'String'
rawRestraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< CSAPot_Restraint > >'
removeRestraint(self, *args, **kwargs) -> 'void'
restraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< CSAPot_Restraint > >'
rms(self, *args, **kwargs) -> 'double'
setAtomOrder(self, *args, **kwargs) -> 'void'
setBeta(self, *args, **kwargs) -> 'void'
setDaScale(self, *args, **kwargs) -> 'void'
setGamma(self, *args, **kwargs) -> 'void'
setPotType(self, *args, **kwargs) -> 'void'
setShowAllRestraints(self, *args, **kwargs) -> 'void'
setSigma(self, *args, **kwargs) -> 'void'
setTensorClass(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'
sigma(self, *args, **kwargs) -> 'Vec3 const'
simulation(self, *args, **kwargs) -> 'EnsembleSimulation const *'
tensorClass(self, *args, **kwargs) -> 'CSAPot::CSATensorClass'
verbose(self, *args, **kwargs) -> 'bool const'
violations(self, *args, **kwargs) -> 'float_type'

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

Data descriptors defined here:
oTensor

 
thisown

 
The membership flag

Data and other attributes defined here:
BISECT = 1
BOND = 0
HARMONIC = 0
LINEAR = 2
LINEARSQUARE = 3
ORDER_123 = 0
ORDER_132 = 1
ORDER_231 = 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'
energyMaybeDerivs2(self, *args, **kwargs) -> 'float_type'
energyMaybeDerivs3(self, *args, **kwargs) -> 'float_type'
energyMaybeDerivs4(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 CSAPot_Restraint(Restraint_CSAPot)
    CSAPot_Restraint(*args, **kwargs)
 

 
 
Method resolution order:
CSAPot_Restraint
Restraint_CSAPot
builtins.object

Methods defined here:
Selection1(self, *args, **kwargs) -> 'AtomSel'
Selection2(self, *args, **kwargs) -> 'AtomSel'
Selection3(self, *args, **kwargs) -> 'AtomSel'
__init__(self, *args, **kwargs)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)
calcd(self, *args, **kwargs) -> 'double'
calcd_contrib(self, *args, **kwargs) -> 'CDSList< double >'
deriv(self, *args, **kwargs) -> 'void'
deviation(self, *args, **kwargs) -> 'double'
eigenMatrix(self, *args, **kwargs) -> 'Mat3'
minusErr(self, *args, **kwargs) -> 'double'
name(self, *args, **kwargs) -> 'String'
obs(self, *args, **kwargs) -> 'double'
ok(self, *args, **kwargs) -> 'int'
plusErr(self, *args, **kwargs) -> 'double'
setObs(self, *args, **kwargs) -> 'void'
tensor(self, *args, **kwargs) -> 'Mat3'

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

Data descriptors defined here:
thisown

 
The membership flag
verbose

 

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

Data descriptors inherited from Restraint_CSAPot:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)

 
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_CSAPot(builtins.object)
    Restraint_CSAPot(*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_CSAPot(...)

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 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_CSAPot_Restraint(builtins.object)
    rc_ptr_CSAPot_Restraint(*args)
 

 
  Methods defined here:
Selection1(self, *args, **kwargs) -> 'AtomSel'
Selection2(self, *args, **kwargs) -> 'AtomSel'
Selection3(self, *args, **kwargs) -> 'AtomSel'
__deref__(self, *args, **kwargs) -> 'CSAPot_Restraint *'
__init__(self, *args)
Initialize self.  See help(type(self)) for accurate signature.
__ref__(self, *args, **kwargs) -> 'CSAPot_Restraint &'
__repr__ = _swig_repr(self)
calcd(self, *args, **kwargs) -> 'double'
calcd_contrib(self, *args, **kwargs) -> 'CDSList< double >'
count(self, *args, **kwargs) -> 'int'
decr(self, *args, **kwargs) -> 'void'
deriv(self, *args, **kwargs) -> 'void'
deviation(self, *args, **kwargs) -> 'double'
diff(self, *args, **kwargs) -> 'float_type'
eigenMatrix(self, *args, **kwargs) -> 'Mat3'
forceDelete(self, *args, **kwargs) -> 'void'
incr(self, *args, **kwargs) -> 'void'
minusErr(self, *args, **kwargs) -> 'double'
name(self, *args, **kwargs) -> 'String'
obs(self, *args, **kwargs) -> 'double'
ok(self, *args, **kwargs) -> 'int'
plusErr(self, *args, **kwargs) -> 'double'
ptr(self, *args, **kwargs) -> 'CSAPot_Restraint *'
release(self, *args, **kwargs) -> 'CSAPot_Restraint *'
reset(self, *args, **kwargs) -> 'void'
setName(self, *args, **kwargs) -> 'void'
setObs(self, *args, **kwargs) -> 'void'
tensor(self, *args, **kwargs) -> 'Mat3'
violated(self, *args, **kwargs) -> 'bool'

Static methods defined here:
__swig_destroy__ = delete_rc_ptr_CSAPot_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

 

 
realCSAPot = class CSAPot(builtins.object)
    realCSAPot(*args)
 

 
  Methods defined here:
DaScale(self, *args, **kwargs) -> 'float_type const'
__deref__(self, *args, **kwargs) -> 'CSAPot *'
__init__(self, *args)
__oldinit__ = __init__(self, *args, **kwargs)
__ref__(self, *args, **kwargs) -> 'CSAPot &'
__repr__ = _swig_repr(self)
addEnsWeights(self, *args, **kwargs) -> 'void'
addRestraints(self, *args, **kwargs) -> 'void'
atomOrder(self, *args, **kwargs) -> 'CSAPot::CSAAtomOrder'
beta(self, *args, **kwargs) -> 'float_type'
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'
deviation(self, *args, **kwargs) -> 'double'
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'
gamma(self, *args, **kwargs) -> 'float_type'
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) -> 'CSAPot::CSAPotType'
pyXplorHelp(self, *args, **kwargs) -> 'String'
rawRestraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< CSAPot_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< CSAPot_Restraint > >'
rms(self, *args, **kwargs) -> 'double'
scale(self, *args, **kwargs) -> 'float_type const'
setAtomOrder(self, *args, **kwargs) -> 'void'
setBeta(self, *args, **kwargs) -> 'void'
setCalcWDerivs(self, *args, **kwargs) -> 'void'
setDaScale(self, *args, **kwargs) -> 'void'
setEnsWeights(self, *args, **kwargs) -> 'void'
setGamma(self, *args, **kwargs) -> 'void'
setPotType(self, *args, **kwargs) -> 'void'
setScale(self, *args, **kwargs) -> 'void'
setShowAllRestraints(self, *args, **kwargs) -> 'void'
setSigma(self, *args, **kwargs) -> 'void'
setTensorClass(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'
sigma(self, *args, **kwargs) -> 'Vec3 const'
simulation(self, *args, **kwargs) -> 'EnsembleSimulation const *'
tensorClass(self, *args, **kwargs) -> 'CSAPot::CSATensorClass'
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_CSAPot(...)

Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

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

 
instanceDataCreate

 
instanceData_

 
modified

 
oTensor

 
registeredSimulations

 
thisown

 
The membership flag

 
Functions
       
CSAPot(*args)
convPowderPattern(*args, **kwargs) -> 'CDSList< Pair< double,double >,10 >'
powderPattern(*args, **kwargs) -> 'float_type'
pyXplorHelp(*args) -> 'String'