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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) TorsionInterpolPot2D - 2D torsion angle energy (depends on two torsion angles) TorsionInterpolPot3D - 3D torsion angle energy (depends on three torsion angle) Constructors: TorsionInterpolPot1D(instanceName, angle1vals, scalars, simulation) TorsionInterpolPot2D(instanceName, angle1vals, angle2vals, scalars, simulation) TorsionInterpolPot3D(instanceName, angle1vals, angle2vals, angle3vals, scalars, simulation) instanceName is a user-specified identifier. The energy term is defined by the angle1vals, angle2vals, angle3vals and scalars arguments which specify angle values (in degrees) on a 1-, 2- or 3-dimensional grid and corresponding energy values, respectively. The angle values should cover the range -180 to 180, and the scalar values should have the dimensions len(angle1vals), len(angle1vals)*len(angle2vals), or len(angle1vals)*len(angle2vals)*len(angle3vals), respectively, corresponding to energy values on the grid of appropriate dimension. The energy values on the edges of the grids should be repeat. For example, for TorsionInterpoPo1D, scalars[0] = scalars[-1] The argument simulation is an optional simulation.Simulation specification (defaults to the current Simulation). For each term, the energy is a smooth function of the ange values, with the surface represented by cubic spline (1D) or bicubic interpolation 2D or tricubic interpolation (3D) implemented using spline.Spline, spline.Spline2D, or spline3D.Spline3D. 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(angleSpec) - return the raw energy surface value corresponding to the specified angleSpec value (angle1), (angle1,angle2), or (angle1,angle2,angle3) surfderiv(angleSpec) - return the gradient of angleSpec. The return value will be a scalar, or a 2- or 3-membered sequence. The following parameters can be set [defaults in square brackets] comment - comment for this energy term verbose - if true, sporadically spit out info [False] Restraint Classes TorsionInterpolPot1D_Restraint TorsionInterpolPot2D_Restraint TorsionInterpolPot3D_Restraint These objects are created by their respective Pot term. 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. for TorsionInterpolPot2D_Restraint, TorsionInterpolPot3D_Restraint: angle2 - a Dihedral.Dihedral object angle2val - torsion angle in degrees. for TorsionInterpolPot3D_Restraint angle3 - a Dihedral.Dihedral object angle3val - 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'

surfderiv(self, *args, **kwargs) -> 'FixedVector< float_type,2 >'

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'

surfderiv(self, *args, **kwargs) -> 'FixedVector< float_type,3 >'

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, **kwargs)

Methods defined here:

__deref__(self, *args, **kwargs) -> 'TorsionInterpolPot1D *'

__init__(self, *args, **kwargs)

__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, **kwargs)

Methods defined here:

__deref__(self, *args, **kwargs) -> 'TorsionInterpolPot2D *'

__init__(self, *args, **kwargs)

__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'

surfderiv(self, *args, **kwargs) -> 'FixedVector< float_type,2 >'

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, **kwargs)

Methods defined here:

__deref__(self, *args, **kwargs) -> 'TorsionInterpolPot3D *'

__init__(self, *args, **kwargs)

__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'

surfderiv(self, *args, **kwargs) -> 'FixedVector< float_type,3 >'

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, **kwargs)

TorsionInterpolPot2D(*args, **kwargs)

TorsionInterpolPot3D(*args, **kwargs)

pyXplorHelp(*args) -> 'String'

split(*args, **kwargs) -> 'CDSVector< float_type,0,CDS::DefaultAlloc,long,int >'