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

Potential term appropriate for NOEs
 
constructor: NOEPot(instanceName,
                    restraintList,
                    sim1,sim2)
 
  instanceName is a user-specified identifier
  sim1, and sim2 are optional simulation.Simulation specifications
  [they default to the current Simulation.]
  restraintList is an optional XPLOR-style restraint table (string).
  Appropriate ensemble averaging will be performed if the sim1 argument
  is an ensembleSimulation.EnsembleSimulation.
 
methods
  addRestraints(restraintList) - add the specified XPLOR-style restraints
 
  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()                 - calculate energy, returns the energy value.
  calcEnergyAndDerivs(derivs)  - calculate energy, derivatives, 
                                 returns the energy value.
 
  rms()            - return the NOE root mean square deviation (RMSD- 
                     defined below).
  numRestraints()  - return the number of restraints defined for this term.
  violations()     - return number of violated restraints.
  deviation()      - return average deviation from the mean over ensemble.
                     This is zero unless an ensembleSimulation with size 
                     greater than one is specified.
  devationSpread() - return the average devation spread over ensemble.
  restraints()     - return a list of restraints. See the description of the
                     Restraint class below.
  
  info()                    - current info about the state of this instance
  showRestraints(violated)  - return info on restraints. Argument violated is
                              boolean specifying whether to return only 
                              violated restraints.
  showViolations()          - return string containing pretty-printed info
                              on all violated restraints.
 
 
 
The following parameters (explained in detail below) can be set [defaults in square brackets]
 
  allowBadRestraints - By default, restraint definitions given to
                       addRestraints which select no atoms cause an
                       exception to be raised. If this flag is set to
                       True, only a warning message will be written. [False]
  nMono      - number of monomers [1]
  verbose    - if true, sporadically spit out info [False]
  scale      - scale factor [1]
  aveExp     - exponential to use in sum averaging [6]
  dOffset    - potential offset [0]
  hardExp    - exponential in hard region of potential [2]
  rSwitch    - distance at which to switch from hard form [0.5]
  softExp    - exponential in soft region of potential [1]
  asympSlope - slope in linear asymptotic region of pot [1]
  allowOverlap - boolean controlling behavior when reading a restraint which
                 contains a selection pair in which there is overlap in the
                 identity of from- and to- selections. If allowOverlap is
                 is True, a warning is printed, while if it's False, an
                 exception is thrown. [True]
  deleteOverlapping - if true, selection pairs in a restraint are deleted if
                      they have any atoms in common. [False]
  threshold  - threshold in violation calculation [0.5]
  potType    - type of potential: "soft", "hard", "log" ["hard"]
  aveType    - type of restraint averaging: "average", "center", "sum",
               "shortest", or "closest" ["sum"]
  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]
  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 dipolar coupling. 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. 
 
  useDistMultMat - boolean specifying whether to use distMultMat [False].
  distMultMat    - a row-major matrix (or 2D list) specifying multipiers of the
                   i,j 1/r^6 distance contributions for averaging typees sum or
                   average. This facility is rather fragile, requiring that
                   all restraints have exactly the same number of i and j
                   atoms, and that the distMultMat matches these dimensions.
                   No normalization is performed.
 
the above quantities may be retrieved using the member function form
quantity(), while they are set using the form setQuantity(value).
 
 
The input XPLOR-style NOE restraint table has restraints of the type:
 
  ASSIgn (selection1) (selection2)   d dMinus dPlus  ! optional comment goes here
      [OR (selection1) (selection2)]
      ...
 
The statement can be split across muliple lines, but the comment, if
specified, should be on the same line as dPlus. The "OR" keyword introduces 
additional selection pairs (see below). Additional statements are recognized 
in input restraint tables:
 
  WEIGht <num>      - specify a per-restraint energy scale factor associated 
                      with restraints associated with the following ASSIgn 
                      statements [Default: 1.0].
  PROBability <num> - specify a per-restraint constant for restraints 
                      associated with the following ASSIgn statements - to be 
                      used in further analysis. It does not directly affect 
                      energy or distance calculations [Default: 1.0].
 
 
The energy function, E, associated with each restraint depends on potType.
 
        For potType = "hard" (also known as the "square-well" potential):
                E = scale * delta^hardExp
 
        For potType = "soft" (also known as the "soft-square" potential):
 
                     /
                E = |scale * delta^hardExp               (if delta < rSwitch)
                    |scale * (a + b / delta^softExp +   (if delta > rSwitch)
                    |          asympSlope * delta)      
                     \
 
        For potType = "log":
                E = scale * log(delta/d)
                
                [see  W. Rieping, M. Habeck, and M. Nilges. Modeling errors
                in NOE data with a lognormal distribution improves the
                quality of NMR structures. J. Am. Chem. Soc., 127,
                16026-16027 (2005)]
 
In the above energy expressions
 
        b = rSwitch^(softExp+1) * 
            (asympSlope - hardExp * rSwitch^(hardExp-1)) / softExp
        
        a = rSwitch^hardExp - b * rSwitch^(-softExp) - asympSlope * rSwitch
 
                 /
                | d - dMinus - r             (if r < d - dMinus)
        delta = | r - (d + dPlus - dOffset)  (if r > d + dPlus - dOffset)
                | 0                             (otherwise)
                 \
        
The distance r (appearing in delta above) is calculated according to aveType.
 
  For aveType = "average":
 
     r = [ <sum_pairs sum_ij | q_i - q_j |^(-aveExp) / Nij> ] ^(-1/aveExp)
 
  where q_i is the position of the i-th atom, and Nij is the number
  of atom pairs in the sum. sum_pairs denotes sum over all selection pairs
  introduced using the "ASSIgn ... OR" syntax. Note carefully the angle
  brackets: they denote ensemble average. 
 
  For aveType = "sum":
 
     r = [ <sum_pairs sum_ij | q_i - q_j |^(-aveExp) / nMono> ] ^(-1/aveExp)
 
  where q_i is the position of the i-th atom. sum_pairs denotes sum
  over all selection pairs introduced using the "ASSIgn ... OR"
  syntax. Note carefully the angle brackets: they denote ensemble average.
 
  For aveType = "center":
 
    r = | sum_i q_i /N_1 - sum_j q_j /N_2 |
 
  where the sums are over the two selections listed in the restraint, 
  and N_1, N_2 are the number of atoms in these selections. Center
  averaging ignores additional selection pairs introduced using the
  "ASSIgn ... OR" syntax: only the first pair is used in calculation of
  the average positions.
 
  For aveType = "shortest" or "closest", r is a single distance
  between two atoms corresponding to atoms in any atom selection
  pair. For aveType = "shortest" the atoms are those which are closest
  in space, while for aveType = "closest" the atoms are those whose
  distance is closest to the nominal distance d(). When these aveTypes
  are specified, each restraint will have two members atomi and atomj
  containing the atom.Atom objects corresponding to shortest or
  closest distance. 
 
  The RMSD value is computed as
  
      sqrt( sum_k delta_k^2 )
 
  where the sum is over all restraints.
 
 
 
Restraint class
 
members/methods:
  name()    - the restraint name
  comment() - the restraint comment (entered after the ! in the NOE table)
 
  sel1      - an atomSel.AtomSel corresponding to the first selection
              in the restraint table. This member is identical to
                selPairs()[0].a
  sel2      - an atomSel.AtomSel corresponding to the second selection
              in the restraint table. This member is identical to
                selPairs()[0].b
  selPairs()- a list of selection pairs, accessed through members a and b.
              The first pair corresponds to (sel1, sel2), with additional
              pairs correspond to those introduced using ASSIgn ... OR 
              assignment statements.
  d()       - the observed radius from the restraint table (d above)
  dPlus()   - the upper bound as listed in the restraint table (dPlus above)
  dMinus()  - the lower bound as listed in the restraint table (dMinus above)
 
  weight()  - a multiplicative weight for this restraint [default: 1]
  probability()
            - an ancillary per-restraint value used by external facilities
              [default: 1].
  
  dist()    - the calculated average distance (r above)
 
  asString() - a string representation of the restraint.
 
  variance   - variance in dist among an 
               ensembleSimulation.EnsembleSimulation set of structures.
 
  bestPair() - for "ASSIgn ... OR" restraints, the (zero-offset) index of the
               selection pair which gives the smallest energy contribution.
  
 
 
 
 
# 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_NOERestraint
CDSList_NOESelPair
EnsemblePot
NOEPot_LetterClass
Modified
ModifiedBase
NOEPot
NOESelPair
Restraint_NOEPot
NOERestraint
VarEnsWeights
rc_EnsemblePot
rc_ptr_NOERestraint

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

 
  Methods defined here:
__delitem__(self, *args, **kwargs) -> 'void'
__getitem__(self, *args) -> 'CDSList< CDS::rc_ptr< NOERestraint > >'
__getslice__(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< NOERestraint > >'
__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_NOERestraint(...)

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_NOESelPair(builtins.object)
    CDSList_NOESelPair(*args)
 

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

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 NOEPot_LetterClass(EnsemblePot)
    NOEPot_LetterClass(*args, **kwargs)
 

 
 
Method resolution order:
NOEPot_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'
allowBadRestraints(self, *args, **kwargs) -> 'bool const'
allowOverlap(self, *args, **kwargs) -> 'bool const'
asympSlope(self, *args, **kwargs) -> 'float_type const'
aveExp(self, *args, **kwargs) -> 'float_type const'
aveType(self, *args, **kwargs) -> 'NOEPot::AveType'
dOffset(self, *args, **kwargs) -> 'float_type const'
deleteOverlapping(self, *args, **kwargs) -> 'bool const'
deviation(self, *args, **kwargs) -> 'double'
deviationSpread(self, *args, **kwargs) -> 'double'
distMult(self, *args, **kwargs) -> 'CDSMatrix< float_type > const'
energyMaybeDerivs0(self, *args, **kwargs) -> 'float_type'
energyMaybeDerivs1(self, *args, **kwargs) -> 'float_type'
hardExp(self, *args, **kwargs) -> 'float_type const'
info(self, *args, **kwargs) -> 'String'
nMono(self, *args, **kwargs) -> 'int const'
numRestraints(self, *args, **kwargs) -> 'int'
potType(self, *args, **kwargs) -> 'NOEPot::PotType'
pyXplorHelp(self, *args, **kwargs) -> 'String'
rSwitch(self, *args, **kwargs) -> 'float_type const'
removeRestraint(self, *args, **kwargs) -> 'void'
restraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< NOERestraint > >'
rms(self, *args, **kwargs) -> 'double'
setAllowBadRestraints(self, *args, **kwargs) -> 'void'
setAllowOverlap(self, *args, **kwargs) -> 'void'
setAsympSlope(self, *args, **kwargs) -> 'void'
setAveExp(self, *args, **kwargs) -> 'void'
setAveType(self, *args, **kwargs) -> 'void'
setDOffset(self, *args, **kwargs) -> 'void'
setDeleteOverlapping(self, *args, **kwargs) -> 'void'
setDistMult(self, *args, **kwargs) -> 'void'
setHardExp(self, *args, **kwargs) -> 'void'
setNMono(self, *args, **kwargs) -> 'void'
setPotType(self, *args, **kwargs) -> 'void'
setRSwitch(self, *args, **kwargs) -> 'void'
setShowAllRestraints(self, *args, **kwargs) -> 'void'
setSoftExp(self, *args, **kwargs) -> 'void'
setUseDistMult(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'
simulation2(self, *args, **kwargs) -> 'Simulation *'
softExp(self, *args, **kwargs) -> 'float_type const'
updateValues(self, *args, **kwargs) -> 'void'
useDistMult(self, *args, **kwargs) -> 'bool const'
verbose(self, *args, **kwargs) -> 'bool const'
violations(self, *args, **kwargs) -> 'float_type'

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

Data descriptors defined here:
thisown

 
The membership flag

Data and other attributes defined here:
AVERAGE = 0
CENTER = 1
CLOSEST = 4
HARD = 1
LOGNORMAL = 2
SHORTEST = 3
SOFT = 0
SUM = 2

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 NOERestraint(Restraint_NOEPot)
    NOERestraint(*args, **kwargs)
 

 
 
Method resolution order:
NOERestraint
Restraint_NOEPot
builtins.object

Methods defined here:
__eq__(self, *args, **kwargs) -> 'void'
Return self==value.
__init__(self, *args, **kwargs)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)
asString(self, *args, **kwargs) -> 'String'
bestPair(self, *args, **kwargs) -> 'int'
calcContrib(self, *args, **kwargs) -> 'void'
calcDistanceDiff(self, *args, **kwargs) -> 'double'
comment(self, *args, **kwargs) -> 'String const'
d(self, *args, **kwargs) -> 'float_type const'
dMinus(self, *args, **kwargs) -> 'float_type const'
dPlus(self, *args, **kwargs) -> 'float_type const'
deriv(self, *args, **kwargs) -> 'void'
dist(self, *args, **kwargs) -> 'double'
energy(self, *args, **kwargs) -> 'double'
logDiff(self, *args, **kwargs) -> 'double'
name(self, *args, **kwargs) -> 'String'
ok(self, *args, **kwargs) -> 'int'
probability(self, *args, **kwargs) -> 'float_type const'
selPairs(self, *args, **kwargs) -> 'CDSList< NOESelPair >'
setComment(self, *args, **kwargs) -> 'void'
setD(self, *args, **kwargs) -> 'void'
setDMinus(self, *args, **kwargs) -> 'void'
setDPlus(self, *args, **kwargs) -> 'void'
setProbability(self, *args, **kwargs) -> 'void'
setWeight(self, *args, **kwargs) -> 'void'
status(self, *args, **kwargs) -> 'NOERestraint::Status'
weight(self, *args, **kwargs) -> 'float_type const'

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

Data descriptors defined here:
atomi

 
atomj

 
selPairs_

 
thisown

 
The membership flag
variance

 
verbose

 

Data and other attributes defined here:
GREATER = 1
INSIDE = 2
LESS = 0
__hash__ = None

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

Data descriptors inherited from Restraint_NOEPot:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)

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

 
  Methods defined here:
__eq__(self, *args, **kwargs) -> 'bool'
Return self==value.
__init__(self, *args)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)

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

Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

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

 
b

 
thisown

 
The membership flag

Data and other attributes defined here:
__hash__ = None

 
class Restraint_NOEPot(builtins.object)
    Restraint_NOEPot(*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_NOEPot(...)

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_NOERestraint(builtins.object)
    rc_ptr_NOERestraint(*args)
 

 
  Methods defined here:
__deref__(self, *args, **kwargs) -> 'NOERestraint *'
__eq__(self, *args, **kwargs) -> 'void'
Return self==value.
__init__(self, *args)
Initialize self.  See help(type(self)) for accurate signature.
__ref__(self, *args, **kwargs) -> 'NOERestraint &'
__repr__ = _swig_repr(self)
asString(self, *args, **kwargs) -> 'String'
bestPair(self, *args, **kwargs) -> 'int'
calcContrib(self, *args, **kwargs) -> 'void'
calcDistanceDiff(self, *args, **kwargs) -> 'double'
comment(self, *args, **kwargs) -> 'String const'
count(self, *args, **kwargs) -> 'int'
d(self, *args, **kwargs) -> 'float_type const'
dMinus(self, *args, **kwargs) -> 'float_type const'
dPlus(self, *args, **kwargs) -> 'float_type const'
decr(self, *args, **kwargs) -> 'void'
deriv(self, *args, **kwargs) -> 'void'
diff(self, *args, **kwargs) -> 'float_type'
dist(self, *args, **kwargs) -> 'double'
energy(self, *args, **kwargs) -> 'double'
forceDelete(self, *args, **kwargs) -> 'void'
incr(self, *args, **kwargs) -> 'void'
logDiff(self, *args, **kwargs) -> 'double'
name(self, *args, **kwargs) -> 'String'
ok(self, *args, **kwargs) -> 'int'
probability(self, *args, **kwargs) -> 'float_type const'
ptr(self, *args, **kwargs) -> 'NOERestraint *'
release(self, *args, **kwargs) -> 'NOERestraint *'
reset(self, *args, **kwargs) -> 'void'
selPairs(self, *args, **kwargs) -> 'CDSList< NOESelPair >'
setComment(self, *args, **kwargs) -> 'void'
setD(self, *args, **kwargs) -> 'void'
setDMinus(self, *args, **kwargs) -> 'void'
setDPlus(self, *args, **kwargs) -> 'void'
setName(self, *args, **kwargs) -> 'void'
setProbability(self, *args, **kwargs) -> 'void'
setWeight(self, *args, **kwargs) -> 'void'
status(self, *args, **kwargs) -> 'NOERestraint::Status'
violated(self, *args, **kwargs) -> 'bool'
weight(self, *args, **kwargs) -> 'float_type const'

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

Readonly properties defined here:
sel1

 
sel2

 

Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

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

 
atomj

 
selPairs_

 
thisown

 
The membership flag
variance

 
verbose

 

Data and other attributes defined here:
__hash__ = None

 
realNOEPot = class NOEPot(builtins.object)
    realNOEPot(*args)
 

 
  Methods defined here:
__deref__(self, *args, **kwargs) -> 'NOEPot *'
__init__(self, *args)
__oldinit__ = __init__(self, *args, **kwargs)
__ref__(self, *args, **kwargs) -> 'NOEPot &'
__repr__ = _swig_repr(self)
addEnsWeights(self, *args, **kwargs) -> 'void'
addRestraints(self, *args, **kwargs) -> 'void'
allowBadRestraints(self, *args, **kwargs) -> 'bool const'
allowOverlap(self, *args, **kwargs) -> 'bool const'
asympSlope(self, *args, **kwargs) -> 'float_type const'
aveExp(self, *args, **kwargs) -> 'float_type const'
aveType(self, *args, **kwargs) -> 'NOEPot::AveType'
calcEnergy(self, *args, **kwargs) -> 'float_type'
calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
calcWDerivs(self, *args, **kwargs) -> 'bool const'
clearEnsWeights(self, *args, **kwargs) -> 'void'
dOffset(self, *args, **kwargs) -> 'float_type const'
decrRefCnt(self, *args, **kwargs) -> 'void'
deleteOverlapping(self, *args, **kwargs) -> 'bool const'
deviation(self, *args, **kwargs) -> 'double'
deviationSpread(self, *args, **kwargs) -> 'double'
distMult(self, *args, **kwargs) -> 'CDSMatrix< 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 > &'
hardExp(self, *args, **kwargs) -> 'float_type const'
incrRefCnt(self, *args, **kwargs) -> 'void'
info(self, *args, **kwargs) -> 'String'
instanceData(self, *args, **kwargs) -> 'PyObject *'
instanceName(self, *args, **kwargs) -> 'char const *'
nMono(self, *args, **kwargs) -> 'int const'
numRestraints(self, *args, **kwargs) -> 'int'
potName(self, *args, **kwargs) -> 'char const *'
potType(self, *args, **kwargs) -> 'NOEPot::PotType'
pyXplorHelp(self, *args, **kwargs) -> 'String'
rSwitch(self, *args, **kwargs) -> 'float_type const'
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< NOERestraint > >'
rms(self, *args, **kwargs) -> 'double'
scale(self, *args, **kwargs) -> 'float_type const'
setAllowBadRestraints(self, *args, **kwargs) -> 'void'
setAllowOverlap(self, *args, **kwargs) -> 'void'
setAsympSlope(self, *args, **kwargs) -> 'void'
setAveExp(self, *args, **kwargs) -> 'void'
setAveType(self, *args, **kwargs) -> 'void'
setCalcWDerivs(self, *args, **kwargs) -> 'void'
setDOffset(self, *args, **kwargs) -> 'void'
setDeleteOverlapping(self, *args, **kwargs) -> 'void'
setDistMult(self, *args, **kwargs) -> 'void'
setEnsWeights(self, *args, **kwargs) -> 'void'
setHardExp(self, *args, **kwargs) -> 'void'
setNMono(self, *args, **kwargs) -> 'void'
setPotType(self, *args, **kwargs) -> 'void'
setRSwitch(self, *args, **kwargs) -> 'void'
setScale(self, *args, **kwargs) -> 'void'
setShowAllRestraints(self, *args, **kwargs) -> 'void'
setSoftExp(self, *args, **kwargs) -> 'void'
setThreshold(self, *args, **kwargs) -> 'void'
setUseDistMult(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) -> 'EnsembleSimulation const *'
simulation2(self, *args, **kwargs) -> 'Simulation *'
softExp(self, *args, **kwargs) -> 'float_type 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'
useDistMult(self, *args, **kwargs) -> 'bool const'
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_NOEPot(...)

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

 
registeredSimulations

 
thisown

 
The membership flag

 
Functions
       
NOEPot(*args)
pyXplorHelp(*args) -> 'String'
sel1_get(self)
sel2_get(self)