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AmoebaPiTorsionForce Class Reference

This class implements the Amoeba pi-torsion interaction. More...

+ Inheritance diagram for AmoebaPiTorsionForce:

Public Member Functions

def getNumPiTorsions
 getNumPiTorsions(AmoebaPiTorsionForce self) -> int More...
 
def addPiTorsion
 addPiTorsion(AmoebaPiTorsionForce self, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k) -> int More...
 
def getPiTorsionParameters
 getPiTorsionParameters(AmoebaPiTorsionForce self, int index) More...
 
def setPiTorsionParameters
 setPiTorsionParameters(AmoebaPiTorsionForce self, int index, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k) More...
 
def updateParametersInContext
 updateParametersInContext(AmoebaPiTorsionForce self, Context context) More...
 
def __init__
 init(OpenMM::AmoebaPiTorsionForce self) -> AmoebaPiTorsionForce init(OpenMM::AmoebaPiTorsionForce self, AmoebaPiTorsionForce other) -> AmoebaPiTorsionForce More...
 
def __del__
 del(OpenMM::AmoebaPiTorsionForce self) More...
 
- Public Member Functions inherited from Force
def __init__
 
def __del__
 del(OpenMM::Force self) More...
 
def getForceGroup
 getForceGroup(Force self) -> int More...
 
def setForceGroup
 setForceGroup(Force self, int group) More...
 
def __copy__
 
def __deepcopy__
 

Public Attributes

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Detailed Description

This class implements the Amoeba pi-torsion interaction.

To use it, create an AmoebaPiTorsionForce object then call addPiTorsion() once for each torsion. After a torsion has been added, you can modify its force field parameters by calling setPiTorsionParameters(). This will have no effect on Contexts that already exist unless you call updateParametersInContext().

Constructor & Destructor Documentation

def __init__ (   self,
  args 
)

init(OpenMM::AmoebaPiTorsionForce self) -> AmoebaPiTorsionForce init(OpenMM::AmoebaPiTorsionForce self, AmoebaPiTorsionForce other) -> AmoebaPiTorsionForce

Create an AmoebaPiTorsionForce.

References simtk.openmm.openmm.stripUnits().

def __del__ (   self)

del(OpenMM::AmoebaPiTorsionForce self)

References simtk.openmm.openmm.stripUnits().

Member Function Documentation

def addPiTorsion (   self,
  args 
)

addPiTorsion(AmoebaPiTorsionForce self, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k) -> int

Add a torsion term to the force field.

Parameters
particle1the index of the first particle connected by the torsion
particle2the index of the second particle connected by the torsion
particle3the index of the third particle connected by the torsion
particle4the index of the fourth particle connected by the torsion
particle5the index of the fifth particle connected by the torsion
particle6the index of the sixth particle connected by the torsion
kthe force constant for the torsion

References simtk.openmm.openmm.stripUnits().

def getNumPiTorsions (   self)

getNumPiTorsions(AmoebaPiTorsionForce self) -> int

Get the number of pi torsion terms in the potential function

References simtk.openmm.openmm.stripUnits().

def getPiTorsionParameters (   self,
  args 
)

getPiTorsionParameters(AmoebaPiTorsionForce self, int index)

Get the force field parameters for a torsion term.

Parameters
indexthe index of the torsion for which to get parameters
particle1the index of the first particle connected by the torsion
particle2the index of the second particle connected by the torsion
particle3the index of the third particle connected by the torsion
particle4the index of the fourth particle connected by the torsion
particle5the index of the fifth particle connected by the torsion
particle6the index of the sixth particle connected by the torsion
kthe force constant for the torsion

References simtk.openmm.openmm.stripUnits().

def setPiTorsionParameters (   self,
  args 
)

setPiTorsionParameters(AmoebaPiTorsionForce self, int index, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k)

Set the force field parameters for a pi torsion term.

Parameters
indexthe index of the torsion for which to set parameters
particle1the index of the first particle connected by the torsion
particle2the index of the second particle connected by the torsion
particle3the index of the third particle connected by the torsion
particle4the index of the fourth particle connected by the torsion
particle5the index of the fifth particle connected by the torsion
particle6the index of the sixth particle connected by the torsion
kthe force constant for the torsion

References simtk.openmm.openmm.stripUnits().

def updateParametersInContext (   self,
  args 
)

updateParametersInContext(AmoebaPiTorsionForce self, Context context)

Update the per-torsion parameters in a Context to match those stored in this Force object. This method provides an efficient method to update certain parameters in an existing Context without needing to reinitialize it. Simply call setPiTorsionParameters() to modify this object's parameters, then call updateParametersInState() to copy them over to the Context.

The only information this method updates is the values of per-torsion parameters. The set of particles involved in a torsion cannot be changed, nor can new torsions be added.

References simtk.openmm.openmm.stripUnits().

Member Data Documentation

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The documentation for this class was generated from the following file: