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Pydoc: module torsionInterpolPot
 
torsionInterpolPot		 index


Interpolated Torsion Angle Energy Terms
 
TorsionInterpolPot1D - 1D torsion angle energy (depends on a single
torsion angle)
 
Constructor:
 
  TorsionInterpolPot1D(instanceName,
                       angle1vals,   //need to resize it but don't want to 
                       scalars,      // ... modify input
                       simulation)
 
  instanceName is a user-specified identifier. The energy term is defined by
  the angle1vals and scalars arguments which specify angle values (in degrees)
  on a 1D grid and corresponding energy values, respectively. The angle1vals
  should cover the range -180 to 180, and the scalar values should have the
  same length as angle1vals with the first value being identical to the final
  value. The argument simulation is an optional simulation.Simulation
  specification (defaults to the current Simulation).
 
Members:
 
  noPotSummary
 
Methods:
 
  calcEnergy()                 - calc energy, returns the energy value.
  calcEnergyAndDerivs(derivs)  - calc energy, derivs, returns the energy value.
 
  void addRestraints(restraints) - argument is a string specifying
                                   to which angles the term applies.
 
  violations()       - return number of violations
  rms()              - not implemented (returns -1)
  numRestraints()    - return the number of restraints defined for this term.
 
  simulation()       - return the associated simulation
 
  String info();
 
  restraints() - return the list of restraints. See the description of the
                 Restraint class below. The string consists of the following:
 
                   name nameString
                   assign (sel1) (sel2) (sel3) (sel4)
                   
                 The name statement is used to specify a name for the restraint
                 (by default the name is the index of the restraint).
                 The assign statement takes four atom selections comprising a
                 single atom each (see atomSelLang), which define a
                 torsion angle.
 
  surf(angle)  - return the raw energy surface value corresponding to
                 the specified angle value.
 
  surfderiv(angle) - return the derivative of the raw energy surface
                     with respect to the angle at the specified angle value.
 
The following parameters (explained in detail below) can be set
[defaults in square brackets]
 
  comment   - comment for this energy term
  verbose   - if true, sporadically spit out info [False]
 
 
Restraint Class TorsionInterpolPot1D_Restraint
 
  These objects are created by the TorsionInterpolPot1D term
 
  TorsionInterpolPot1D_Restraint(pot,
                                 name) - pot is a TorsionInterpolPot1D, and
                                         name is an identifier
  
Methods:
 
  energy()  - energy associated with this Restraint
  deriv(derivs) - compute derivs and update the derivs DerivList.DerivList
                  object.
 
Members:
 
  angle1  - a Dihedral.Dihedral object
  angle1val - torsion angle in degrees.
 
 
 
# 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_TorsionInterpolPot1D_Restraint
CDSList_TorsionInterpolPot2D_Restraint
CDSList_TorsionInterpolPot3D_Restraint
Modified
ModifiedBase
Restraint_TorsionInterpolPot1D
TorsionInterpolPot1D_Restraint
Restraint_TorsionInterpolPot2D
TorsionInterpolPot2D_Restraint
Restraint_TorsionInterpolPot3D
TorsionInterpolPot3D_Restraint
TorsionInterpolPot1D
TorsionInterpolPot1D_LetterClass
TorsionInterpolPot2D
TorsionInterpolPot2D_LetterClass
TorsionInterpolPot3D
TorsionInterpolPot3D_LetterClass
rc_ptr_TorsionInterpolPot1D_Restraint
rc_ptr_TorsionInterpolPot2D_Restraint
rc_ptr_TorsionInterpolPot3D_Restraint

 
class CDSList_TorsionInterpolPot1D_Restraint(builtins.object)
    CDSList_TorsionInterpolPot1D_Restraint(*args)
 

 
  Methods defined here:
__delitem__(self, *args, **kwargs) -> 'void'
__getitem__(self, *args) -> 'CDSList< CDS::rc_ptr< TorsionInterpolPot1D_Restraint > >'
__getslice__(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< TorsionInterpolPot1D_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_TorsionInterpolPot1D_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_TorsionInterpolPot2D_Restraint(builtins.object)
    CDSList_TorsionInterpolPot2D_Restraint(*args)
 

 
  Methods defined here:
__delitem__(self, *args, **kwargs) -> 'void'
__getitem__(self, *args) -> 'CDSList< CDS::rc_ptr< TorsionInterpolPot2D_Restraint > >'
__getslice__(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< TorsionInterpolPot2D_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_TorsionInterpolPot2D_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_TorsionInterpolPot3D_Restraint(builtins.object)
    CDSList_TorsionInterpolPot3D_Restraint(*args)
 

 
  Methods defined here:
__delitem__(self, *args, **kwargs) -> 'void'
__getitem__(self, *args) -> 'CDSList< CDS::rc_ptr< TorsionInterpolPot3D_Restraint > >'
__getslice__(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< TorsionInterpolPot3D_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_TorsionInterpolPot3D_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 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)
asString(self, *args, **kwargs) -> 'String'
assertClear(self, *args, **kwargs) -> 'void'
clear(self, *args, **kwargs) -> 'void'
set(self, *args, **kwargs) -> 'void'
update(self, *args, **kwargs) -> 'void'
value(self, *args, **kwargs) -> 'int'
Static methods defined here:
__swig_destroy__ = delete_Modified(...)
Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

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

 
The membership flag
Data and other attributes defined here:
MOD_SELF = 1
MOD_SIMULATION = 2

 
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_TorsionInterpolPot1D(builtins.object)
    Restraint_TorsionInterpolPot1D(*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_TorsionInterpolPot1D(...)
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 Restraint_TorsionInterpolPot2D(builtins.object)
    Restraint_TorsionInterpolPot2D(*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_TorsionInterpolPot2D(...)
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 Restraint_TorsionInterpolPot3D(builtins.object)
    Restraint_TorsionInterpolPot3D(*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_TorsionInterpolPot3D(...)
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 TorsionInterpolPot1D_LetterClass(builtins.object)
    TorsionInterpolPot1D_LetterClass(*args, **kwargs)
 

 
  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'
calcEnergy(self, *args, **kwargs) -> 'float_type'
calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
comment(self, *args, **kwargs) -> 'String const'
info(self, *args, **kwargs) -> 'String'
numRestraints(self, *args, **kwargs) -> 'int'
pyXplorHelp(self, *args, **kwargs) -> 'String'
restraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< TorsionInterpolPot1D_Restraint > >'
rms(self, *args, **kwargs) -> 'float_type'
setComment(self, *args, **kwargs) -> 'void'
setTorScale(self, *args, **kwargs) -> 'void'
setVerbose(self, *args, **kwargs) -> 'void'
simulation(self, *args, **kwargs) -> 'Simulation *'
surf(self, *args, **kwargs) -> 'float_type'
surfderiv(self, *args, **kwargs) -> 'float_type'
torScale(self, *args, **kwargs) -> 'float_type const'
verbose(self, *args, **kwargs) -> 'bool const'
violations(self, *args, **kwargs) -> 'float_type'
Static methods defined here:
__swig_destroy__ = delete_TorsionInterpolPot1D_LetterClass(...)
Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

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

 
thisown

 
The membership flag

 
class TorsionInterpolPot1D_Restraint(Restraint_TorsionInterpolPot1D)
    TorsionInterpolPot1D_Restraint(*args, **kwargs)
 

 
 
Method resolution order:
TorsionInterpolPot1D_Restraint
Restraint_TorsionInterpolPot1D
builtins.object
Methods defined here:
__init__(self, *args, **kwargs)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)
deriv(self, *args, **kwargs) -> 'void'
energy(self, *args, **kwargs) -> 'float_type'
Static methods defined here:
__swig_destroy__ = delete_TorsionInterpolPot1D_Restraint(...)
Data descriptors defined here:
angle1

 
angle1val

 
thisown

 
The membership flag
Methods inherited from Restraint_TorsionInterpolPot1D:
diff(self, *args, **kwargs) -> 'float_type'
name(self, *args, **kwargs) -> 'String const'
setName(self, *args, **kwargs) -> 'void'
violated(self, *args, **kwargs) -> 'bool'
Data descriptors inherited from Restraint_TorsionInterpolPot1D:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)

 
class TorsionInterpolPot2D_LetterClass(builtins.object)
    TorsionInterpolPot2D_LetterClass(*args, **kwargs)
 

 
  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'
calcEnergy(self, *args, **kwargs) -> 'float_type'
calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
comment(self, *args, **kwargs) -> 'String const'
info(self, *args, **kwargs) -> 'String'
numRestraints(self, *args, **kwargs) -> 'int'
pyXplorHelp(self, *args, **kwargs) -> 'String'
restraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< TorsionInterpolPot2D_Restraint > >'
rms(self, *args, **kwargs) -> 'float_type'
setComment(self, *args, **kwargs) -> 'void'
setTorScale(self, *args, **kwargs) -> 'void'
setVerbose(self, *args, **kwargs) -> 'void'
simulation(self, *args, **kwargs) -> 'Simulation *'
surf(self, *args, **kwargs) -> 'float_type'
torScale(self, *args, **kwargs) -> 'float_type const'
verbose(self, *args, **kwargs) -> 'bool const'
violations(self, *args, **kwargs) -> 'float_type'
Static methods defined here:
__swig_destroy__ = delete_TorsionInterpolPot2D_LetterClass(...)
Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

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

 
thisown

 
The membership flag

 
class TorsionInterpolPot2D_Restraint(Restraint_TorsionInterpolPot2D)
    TorsionInterpolPot2D_Restraint(*args, **kwargs)
 

 
 
Method resolution order:
TorsionInterpolPot2D_Restraint
Restraint_TorsionInterpolPot2D
builtins.object
Methods defined here:
__init__(self, *args, **kwargs)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)
deriv(self, *args, **kwargs) -> 'void'
energy(self, *args, **kwargs) -> 'float_type'
Static methods defined here:
__swig_destroy__ = delete_TorsionInterpolPot2D_Restraint(...)
Data descriptors defined here:
angle1

 
angle1val

 
angle2

 
angle2val

 
thisown

 
The membership flag
Methods inherited from Restraint_TorsionInterpolPot2D:
diff(self, *args, **kwargs) -> 'float_type'
name(self, *args, **kwargs) -> 'String const'
setName(self, *args, **kwargs) -> 'void'
violated(self, *args, **kwargs) -> 'bool'
Data descriptors inherited from Restraint_TorsionInterpolPot2D:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)

 
class TorsionInterpolPot3D_LetterClass(builtins.object)
    TorsionInterpolPot3D_LetterClass(*args, **kwargs)
 

 
  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'
calcEnergy(self, *args, **kwargs) -> 'float_type'
calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
comment(self, *args, **kwargs) -> 'String const'
info(self, *args, **kwargs) -> 'String'
numRestraints(self, *args, **kwargs) -> 'int'
pyXplorHelp(self, *args, **kwargs) -> 'String'
restraints(self, *args, **kwargs) -> 'CDSList< CDS::rc_ptr< TorsionInterpolPot3D_Restraint > >'
rms(self, *args, **kwargs) -> 'float_type'
setComment(self, *args, **kwargs) -> 'void'
setTorScale(self, *args, **kwargs) -> 'void'
setVerbose(self, *args, **kwargs) -> 'void'
simulation(self, *args, **kwargs) -> 'Simulation *'
surf(self, *args, **kwargs) -> 'float_type'
torScale(self, *args, **kwargs) -> 'float_type const'
verbose(self, *args, **kwargs) -> 'bool const'
violations(self, *args, **kwargs) -> 'float_type'
Static methods defined here:
__swig_destroy__ = delete_TorsionInterpolPot3D_LetterClass(...)
Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

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

 
thisown

 
The membership flag

 
class TorsionInterpolPot3D_Restraint(Restraint_TorsionInterpolPot3D)
    TorsionInterpolPot3D_Restraint(*args, **kwargs)
 

 
 
Method resolution order:
TorsionInterpolPot3D_Restraint
Restraint_TorsionInterpolPot3D
builtins.object
Methods defined here:
__init__(self, *args, **kwargs)
Initialize self.  See help(type(self)) for accurate signature.
__repr__ = _swig_repr(self)
deriv(self, *args, **kwargs) -> 'void'
energy(self, *args, **kwargs) -> 'float_type'
Static methods defined here:
__swig_destroy__ = delete_TorsionInterpolPot3D_Restraint(...)
Data descriptors defined here:
angle1

 
angle1val

 
angle2

 
angle2val

 
angle3

 
angle3val

 
thisown

 
The membership flag
Methods inherited from Restraint_TorsionInterpolPot3D:
diff(self, *args, **kwargs) -> 'float_type'
name(self, *args, **kwargs) -> 'String const'
setName(self, *args, **kwargs) -> 'void'
violated(self, *args, **kwargs) -> 'bool'
Data descriptors inherited from Restraint_TorsionInterpolPot3D:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)

 
class rc_ptr_TorsionInterpolPot1D_Restraint(builtins.object)
    rc_ptr_TorsionInterpolPot1D_Restraint(*args)
 

 
  Methods defined here:
__deref__(self, *args, **kwargs) -> 'TorsionInterpolPot1D_Restraint *'
__init__(self, *args)
Initialize self.  See help(type(self)) for accurate signature.
__ref__(self, *args, **kwargs) -> 'TorsionInterpolPot1D_Restraint &'
__repr__ = _swig_repr(self)
count(self, *args, **kwargs) -> 'int'
decr(self, *args, **kwargs) -> 'void'
deriv(self, *args, **kwargs) -> 'void'
diff(self, *args, **kwargs) -> 'float_type'
energy(self, *args, **kwargs) -> 'float_type'
forceDelete(self, *args, **kwargs) -> 'void'
incr(self, *args, **kwargs) -> 'void'
name(self, *args, **kwargs) -> 'String const'
ptr(self, *args, **kwargs) -> 'TorsionInterpolPot1D_Restraint *'
release(self, *args, **kwargs) -> 'TorsionInterpolPot1D_Restraint *'
reset(self, *args, **kwargs) -> 'void'
setName(self, *args, **kwargs) -> 'void'
violated(self, *args, **kwargs) -> 'bool'
Static methods defined here:
__swig_destroy__ = delete_rc_ptr_TorsionInterpolPot1D_Restraint(...)
Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)
angle1

 
angle1val

 
thisown

 
The membership flag

 
class rc_ptr_TorsionInterpolPot2D_Restraint(builtins.object)
    rc_ptr_TorsionInterpolPot2D_Restraint(*args)
 

 
  Methods defined here:
__deref__(self, *args, **kwargs) -> 'TorsionInterpolPot2D_Restraint *'
__init__(self, *args)
Initialize self.  See help(type(self)) for accurate signature.
__ref__(self, *args, **kwargs) -> 'TorsionInterpolPot2D_Restraint &'
__repr__ = _swig_repr(self)
count(self, *args, **kwargs) -> 'int'
decr(self, *args, **kwargs) -> 'void'
deriv(self, *args, **kwargs) -> 'void'
diff(self, *args, **kwargs) -> 'float_type'
energy(self, *args, **kwargs) -> 'float_type'
forceDelete(self, *args, **kwargs) -> 'void'
incr(self, *args, **kwargs) -> 'void'
name(self, *args, **kwargs) -> 'String const'
ptr(self, *args, **kwargs) -> 'TorsionInterpolPot2D_Restraint *'
release(self, *args, **kwargs) -> 'TorsionInterpolPot2D_Restraint *'
reset(self, *args, **kwargs) -> 'void'
setName(self, *args, **kwargs) -> 'void'
violated(self, *args, **kwargs) -> 'bool'
Static methods defined here:
__swig_destroy__ = delete_rc_ptr_TorsionInterpolPot2D_Restraint(...)
Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)
angle1

 
angle1val

 
angle2

 
angle2val

 
thisown

 
The membership flag

 
class rc_ptr_TorsionInterpolPot3D_Restraint(builtins.object)
    rc_ptr_TorsionInterpolPot3D_Restraint(*args)
 

 
  Methods defined here:
__deref__(self, *args, **kwargs) -> 'TorsionInterpolPot3D_Restraint *'
__init__(self, *args)
Initialize self.  See help(type(self)) for accurate signature.
__ref__(self, *args, **kwargs) -> 'TorsionInterpolPot3D_Restraint &'
__repr__ = _swig_repr(self)
count(self, *args, **kwargs) -> 'int'
decr(self, *args, **kwargs) -> 'void'
deriv(self, *args, **kwargs) -> 'void'
diff(self, *args, **kwargs) -> 'float_type'
energy(self, *args, **kwargs) -> 'float_type'
forceDelete(self, *args, **kwargs) -> 'void'
incr(self, *args, **kwargs) -> 'void'
name(self, *args, **kwargs) -> 'String const'
ptr(self, *args, **kwargs) -> 'TorsionInterpolPot3D_Restraint *'
release(self, *args, **kwargs) -> 'TorsionInterpolPot3D_Restraint *'
reset(self, *args, **kwargs) -> 'void'
setName(self, *args, **kwargs) -> 'void'
violated(self, *args, **kwargs) -> 'bool'
Static methods defined here:
__swig_destroy__ = delete_rc_ptr_TorsionInterpolPot3D_Restraint(...)
Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)
angle1

 
angle1val

 
angle2

 
angle2val

 
angle3

 
angle3val

 
thisown

 
The membership flag

 
realTorsionInterpolPot1D = class TorsionInterpolPot1D(builtins.object)
    realTorsionInterpolPot1D(*args)
 

 
  Methods defined here:
__deref__(self, *args, **kwargs) -> 'TorsionInterpolPot1D *'
__init__(self, *args)
__oldinit__ = __init__(self, *args, **kwargs)
__ref__(self, *args, **kwargs) -> 'TorsionInterpolPot1D &'
__repr__ = _swig_repr(self)
addRestraints(self, *args, **kwargs) -> 'void'
calcEnergy(self, *args, **kwargs) -> 'float_type'
calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
comment(self, *args, **kwargs) -> 'String const'
decrRefCnt(self, *args, **kwargs) -> 'void'
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 *'
pyXplorHelp(self, *args, **kwargs) -> 'String'
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< TorsionInterpolPot1D_Restraint > >'
rms(self, *args, **kwargs) -> 'float_type'
scale(self, *args, **kwargs) -> 'float_type const'
setComment(self, *args, **kwargs) -> 'void'
setScale(self, *args, **kwargs) -> 'void'
setThreshold(self, *args, **kwargs) -> 'void'
setTorScale(self, *args, **kwargs) -> 'void'
setVerbose(self, *args, **kwargs) -> 'void'
simulation(self, *args, **kwargs) -> 'Simulation *'
surf(self, *args, **kwargs) -> 'float_type'
surfderiv(self, *args, **kwargs) -> 'float_type'
threshold(self, *args, **kwargs) -> 'float_type const'
torScale(self, *args, **kwargs) -> 'float_type const'
unRegister(self, *args, **kwargs) -> 'void'
updateDelta(self, *args, **kwargs) -> 'void'
updateValues(self, *args, **kwargs) -> 'void'
verbose(self, *args, **kwargs) -> 'bool const'
violations(self, *args, **kwargs) -> 'float_type'
Static methods defined here:
__swig_destroy__ = delete_TorsionInterpolPot1D(...)
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

 
noPotSummary

 
registeredSimulations

 
thisown

 
The membership flag

 
realTorsionInterpolPot2D = class TorsionInterpolPot2D(builtins.object)
    realTorsionInterpolPot2D(*args)
 

 
  Methods defined here:
__deref__(self, *args, **kwargs) -> 'TorsionInterpolPot2D *'
__init__(self, *args)
__oldinit__ = __init__(self, *args, **kwargs)
__ref__(self, *args, **kwargs) -> 'TorsionInterpolPot2D &'
__repr__ = _swig_repr(self)
addRestraints(self, *args, **kwargs) -> 'void'
calcEnergy(self, *args, **kwargs) -> 'float_type'
calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
comment(self, *args, **kwargs) -> 'String const'
decrRefCnt(self, *args, **kwargs) -> 'void'
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 *'
pyXplorHelp(self, *args, **kwargs) -> 'String'
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< TorsionInterpolPot2D_Restraint > >'
rms(self, *args, **kwargs) -> 'float_type'
scale(self, *args, **kwargs) -> 'float_type const'
setComment(self, *args, **kwargs) -> 'void'
setScale(self, *args, **kwargs) -> 'void'
setThreshold(self, *args, **kwargs) -> 'void'
setTorScale(self, *args, **kwargs) -> 'void'
setVerbose(self, *args, **kwargs) -> 'void'
simulation(self, *args, **kwargs) -> 'Simulation *'
surf(self, *args, **kwargs) -> 'float_type'
threshold(self, *args, **kwargs) -> 'float_type const'
torScale(self, *args, **kwargs) -> 'float_type const'
unRegister(self, *args, **kwargs) -> 'void'
updateDelta(self, *args, **kwargs) -> 'void'
updateValues(self, *args, **kwargs) -> 'void'
verbose(self, *args, **kwargs) -> 'bool const'
violations(self, *args, **kwargs) -> 'float_type'
Static methods defined here:
__swig_destroy__ = delete_TorsionInterpolPot2D(...)
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

 
noPotSummary

 
registeredSimulations

 
thisown

 
The membership flag

 
realTorsionInterpolPot3D = class TorsionInterpolPot3D(builtins.object)
    realTorsionInterpolPot3D(*args)
 

 
  Methods defined here:
__deref__(self, *args, **kwargs) -> 'TorsionInterpolPot3D *'
__init__(self, *args)
__oldinit__ = __init__(self, *args, **kwargs)
__ref__(self, *args, **kwargs) -> 'TorsionInterpolPot3D &'
__repr__ = _swig_repr(self)
addRestraints(self, *args, **kwargs) -> 'void'
calcEnergy(self, *args, **kwargs) -> 'float_type'
calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
comment(self, *args, **kwargs) -> 'String const'
decrRefCnt(self, *args, **kwargs) -> 'void'
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 *'
pyXplorHelp(self, *args, **kwargs) -> 'String'
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< TorsionInterpolPot3D_Restraint > >'
rms(self, *args, **kwargs) -> 'float_type'
scale(self, *args, **kwargs) -> 'float_type const'
setComment(self, *args, **kwargs) -> 'void'
setScale(self, *args, **kwargs) -> 'void'
setThreshold(self, *args, **kwargs) -> 'void'
setTorScale(self, *args, **kwargs) -> 'void'
setVerbose(self, *args, **kwargs) -> 'void'
simulation(self, *args, **kwargs) -> 'Simulation *'
surf(self, *args, **kwargs) -> 'float_type'
threshold(self, *args, **kwargs) -> 'float_type const'
torScale(self, *args, **kwargs) -> 'float_type const'
unRegister(self, *args, **kwargs) -> 'void'
updateDelta(self, *args, **kwargs) -> 'void'
updateValues(self, *args, **kwargs) -> 'void'
verbose(self, *args, **kwargs) -> 'bool const'
violations(self, *args, **kwargs) -> 'float_type'
Static methods defined here:
__swig_destroy__ = delete_TorsionInterpolPot3D(...)
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

 
noPotSummary

 
registeredSimulations

 
thisown

 
The membership flag

 
Functions
       
TorsionInterpolPot1D(*args)
TorsionInterpolPot2D(*args)
TorsionInterpolPot3D(*args)
pyXplorHelp(*args) -> 'String'
split(*args, **kwargs) -> 'CDSVector< float_type,0,CDS::DefaultAlloc,long,int >'