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

Class ForceField

 object --+    
          |    
??.instance --+
              |
             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 force field.

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.

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)

Minimize(...)
Minimize( (ForceField)arg1 [, (int)maxIts=200 [, (float)forceTol=0.0001 [, (float)energyTol=9.9999999999999995e-07]]]) -> int : Runs some minimization iterations.

__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 force field.

    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])

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})

Minimize(...)


Minimize( (ForceField)arg1 [, (int)maxIts=200 [, (float)forceTol=0.0001 [, (float)energyTol=9.9999999999999995e-07]]]) -> int :
    Runs some minimization iterations.
    
      Returns 0 if the minimization succeeded.

    C++ signature :
        int Minimize(ForceFields::PyForceField {lvalue} [,int=200 [,double=0.0001 [,double=9.9999999999999995e-07]]])

init(...)
(Constructor)

Raises an exception
This class cannot be instantiated from Python

Overrides: object.__init__

reduce(...)

helper for pickle

Overrides: object.__reduce__: (inherited documentation)

Class ForceField

AddDistanceConstraint(...)

AddExtraPoint(...)

CalcEnergy(...)

GetExtraPointPos(...)

Initialize(...)

Minimize(...)

__init__(...) (Constructor)

__reduce__(...)

init(...)
(Constructor)

reduce(...)