Package rdkit :: Package ForceField :: Module rdForceField :: Class ForceField
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Class ForceField

 object --+    
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??.instance --+
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             ForceField

A force field

Instance Methods [hide private]
 
AddDistanceConstraint(...)
AddDistanceConstraint( (ForceField)self, (int)idx1, (int)idx2, (float)minLen, (float)maxLen, (float)forceConstant) -> None : Adds a distance constraint to the UFF force field (deprecated, use UFFAddDistanceConstraint instead).
 
AddExtraPoint(...)
AddExtraPoint( (ForceField)self, (float)x, (float)y, (float)z [, (bool)fixed=True]) -> int : Adds an extra point, this can be useful for adding constraints.
 
AddFixedPoint(...)
AddFixedPoint( (ForceField)self, (int)idx) -> None : Adds a fixed point to the force field.
 
CalcEnergy(...)
CalcEnergy( (ForceField)arg1) -> float : Returns the energy of the current arrangement
 
GetExtraPointPos(...)
GetExtraPointPos( (ForceField)self, (int)idx) -> object : returns the location of an extra point as a tuple
 
Initialize(...)
Initialize( (ForceField)arg1) -> None : initializes the force field (call this before minimizing)
 
MMFFAddAngleConstraint(...)
MMFFAddAngleConstraint( (ForceField)self, (int)idx1, (int)idx2, (int)idx3, (bool)relative, (float)minAngleDeg, (float)maxAngleDeg, (float)forceConstant) -> None : Adds an angle constraint to the MMFF force field; if relative == True, then minAngleDeg and maxAngleDeg are intended as relative to the current angle.
 
MMFFAddDistanceConstraint(...)
MMFFAddDistanceConstraint( (ForceField)self, (int)idx1, (int)idx2, (bool)relative, (float)minLen, (float)maxLen, (float)forceConstant) -> None : Adds a distance constraint to the MMFF force field; if relative == True, then minLen and maxLen are intended as relative to the current distance.
 
MMFFAddPositionConstraint(...)
MMFFAddPositionConstraint( (ForceField)self, (int)idx, (float)maxDispl, (float)forceConstant) -> None : Adds a position constraint to the MMFF force field.
 
MMFFAddTorsionConstraint(...)
MMFFAddTorsionConstraint( (ForceField)self, (int)idx1, (int)idx2, (int)idx3, (int)idx4, (bool)relative, (float)minDihedralDeg, (float)maxDihedralDeg, (float)forceConstant) -> None : Adds a dihedral angle constraint to the MMFF force field; if relative == True, then minDihedralDeg and maxDihedralDeg are intended as relative to the current dihedral angle.
 
Minimize(...)
Minimize( (ForceField)arg1 [, (int)maxIts=200 [, (float)forceTol=0.0001 [, (float)energyTol=1e-06]]]) -> int : Runs some minimization iterations.
 
UFFAddAngleConstraint(...)
UFFAddAngleConstraint( (ForceField)self, (int)idx1, (int)idx2, (int)idx3, (bool)relative, (float)minAngleDeg, (float)maxAngleDeg, (float)forceConstant) -> None : Adds an angle constraint to the UFF force field; if relative == True, then minAngleDeg and maxAngleDeg are intended as relative to the current angle.
 
UFFAddDistanceConstraint(...)
UFFAddDistanceConstraint( (ForceField)self, (int)idx1, (int)idx2, (bool)relative, (float)minLen, (float)maxLen, (float)forceConstant) -> None : Adds a distance constraint to the UFF force field; if relative == True, then minLen and maxLen are intended as relative to the current distance.
 
UFFAddPositionConstraint(...)
UFFAddPositionConstraint( (ForceField)self, (int)idx, (float)maxDispl, (float)forceConstant) -> None : Adds a position constraint to the UFF force field.
 
UFFAddTorsionConstraint(...)
UFFAddTorsionConstraint( (ForceField)self, (int)idx1, (int)idx2, (int)idx3, (int)idx4, (bool)relative, (float)minDihedralDeg, (float)maxDihedralDeg, (float)forceConstant) -> None : Adds a dihedral angle constraint to the UFF force field; if relative == True, then minDihedralDeg and maxDihedralDeg are intended as relative to the current dihedral angle.
 
__init__(...)
Raises an exception...
 
__reduce__(...)
helper for pickle

Inherited from unreachable.instance: __new__

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

AddDistanceConstraint(...)

 

AddDistanceConstraint( (ForceField)self, (int)idx1, (int)idx2, (float)minLen, (float)maxLen, (float)forceConstant) -> None :
    Adds a distance constraint to the UFF force field (deprecated, use UFFAddDistanceConstraint instead).

    C++ signature :
        void AddDistanceConstraint(ForceFields::PyForceField*,unsigned int,unsigned int,double,double,double)

AddExtraPoint(...)

 

AddExtraPoint( (ForceField)self, (float)x, (float)y, (float)z [, (bool)fixed=True]) -> int :
    Adds an extra point, this can be useful for adding constraints.

    C++ signature :
        int AddExtraPoint(ForceFields::PyForceField {lvalue},double,double,double [,bool=True])

AddFixedPoint(...)

 

AddFixedPoint( (ForceField)self, (int)idx) -> None :
    Adds a fixed point to the force field.

    C++ signature :
        void AddFixedPoint(ForceFields::PyForceField*,unsigned int)

CalcEnergy(...)

 

CalcEnergy( (ForceField)arg1) -> float :
    Returns the energy of the current arrangement

    C++ signature :
        double CalcEnergy(ForceFields::PyForceField {lvalue})

GetExtraPointPos(...)

 

GetExtraPointPos( (ForceField)self, (int)idx) -> object :
    returns the location of an extra point as a tuple

    C++ signature :
        _object* GetExtraPointPos(ForceFields::PyForceField*,unsigned int)

Initialize(...)

 

Initialize( (ForceField)arg1) -> None :
    initializes the force field (call this before minimizing)

    C++ signature :
        void Initialize(ForceFields::PyForceField {lvalue})

MMFFAddAngleConstraint(...)

 

MMFFAddAngleConstraint( (ForceField)self, (int)idx1, (int)idx2, (int)idx3, (bool)relative, (float)minAngleDeg, (float)maxAngleDeg, (float)forceConstant) -> None :
    Adds an angle constraint to the MMFF force field; if relative == True, then minAngleDeg and maxAngleDeg are intended as relative to the current angle.

    C++ signature :
        void MMFFAddAngleConstraint(ForceFields::PyForceField*,unsigned int,unsigned int,unsigned int,bool,double,double,double)

MMFFAddDistanceConstraint(...)

 

MMFFAddDistanceConstraint( (ForceField)self, (int)idx1, (int)idx2, (bool)relative, (float)minLen, (float)maxLen, (float)forceConstant) -> None :
    Adds a distance constraint to the MMFF force field; if relative == True, then minLen and maxLen are intended as relative to the current distance.

    C++ signature :
        void MMFFAddDistanceConstraint(ForceFields::PyForceField*,unsigned int,unsigned int,bool,double,double,double)

MMFFAddPositionConstraint(...)

 

MMFFAddPositionConstraint( (ForceField)self, (int)idx, (float)maxDispl, (float)forceConstant) -> None :
    Adds a position constraint to the MMFF force field.

    C++ signature :
        void MMFFAddPositionConstraint(ForceFields::PyForceField*,unsigned int,double,double)

MMFFAddTorsionConstraint(...)

 

MMFFAddTorsionConstraint( (ForceField)self, (int)idx1, (int)idx2, (int)idx3, (int)idx4, (bool)relative, (float)minDihedralDeg, (float)maxDihedralDeg, (float)forceConstant) -> None :
    Adds a dihedral angle constraint to the MMFF force field; if relative == True, then minDihedralDeg and maxDihedralDeg are intended as relative to the current dihedral angle.

    C++ signature :
        void MMFFAddTorsionConstraint(ForceFields::PyForceField*,unsigned int,unsigned int,unsigned int,unsigned int,bool,double,double,double)

Minimize(...)

 

Minimize( (ForceField)arg1 [, (int)maxIts=200 [, (float)forceTol=0.0001 [, (float)energyTol=1e-06]]]) -> int :
    Runs some minimization iterations.
    
      Returns 0 if the minimization succeeded.

    C++ signature :
        int Minimize(ForceFields::PyForceField {lvalue} [,int=200 [,double=0.0001 [,double=1e-06]]])

UFFAddAngleConstraint(...)

 

UFFAddAngleConstraint( (ForceField)self, (int)idx1, (int)idx2, (int)idx3, (bool)relative, (float)minAngleDeg, (float)maxAngleDeg, (float)forceConstant) -> None :
    Adds an angle constraint to the UFF force field; if relative == True, then minAngleDeg and maxAngleDeg are intended as relative to the current angle.

    C++ signature :
        void UFFAddAngleConstraint(ForceFields::PyForceField*,unsigned int,unsigned int,unsigned int,bool,double,double,double)

UFFAddDistanceConstraint(...)

 

UFFAddDistanceConstraint( (ForceField)self, (int)idx1, (int)idx2, (bool)relative, (float)minLen, (float)maxLen, (float)forceConstant) -> None :
    Adds a distance constraint to the UFF force field; if relative == True, then minLen and maxLen are intended as relative to the current distance.

    C++ signature :
        void UFFAddDistanceConstraint(ForceFields::PyForceField*,unsigned int,unsigned int,bool,double,double,double)

UFFAddPositionConstraint(...)

 

UFFAddPositionConstraint( (ForceField)self, (int)idx, (float)maxDispl, (float)forceConstant) -> None :
    Adds a position constraint to the UFF force field.

    C++ signature :
        void UFFAddPositionConstraint(ForceFields::PyForceField*,unsigned int,double,double)

UFFAddTorsionConstraint(...)

 

UFFAddTorsionConstraint( (ForceField)self, (int)idx1, (int)idx2, (int)idx3, (int)idx4, (bool)relative, (float)minDihedralDeg, (float)maxDihedralDeg, (float)forceConstant) -> None :
    Adds a dihedral angle constraint to the UFF force field; if relative == True, then minDihedralDeg and maxDihedralDeg are intended as relative to the current dihedral angle.

    C++ signature :
        void UFFAddTorsionConstraint(ForceFields::PyForceField*,unsigned int,unsigned int,unsigned int,unsigned int,bool,double,double,double)

__init__(...)
(Constructor)

 
Raises an exception
This class cannot be instantiated from Python

Overrides: object.__init__

__reduce__(...)

 
helper for pickle

Overrides: object.__reduce__
(inherited documentation)