OpenMM

This class implements the Amoeba pitorsion interaction. More...
Public Member Functions  
def  getNumPiTorsions 
getNumPiTorsions(self) > int  
def  addPiTorsion 
addPiTorsion(self, particle1, particle2, particle3, particle4, particle5, particle6, k) > int  
def  getPiTorsionParameters 
Get the force field parameters for a torsion term.  
def  setPiTorsionParameters 
Set the force field parameters for a pi torsion term.  
def  updateParametersInContext 
Update the pertorsion parameters in a Context to match those stored in this Force object.  
def  usesPeriodicBoundaryConditions 
usesPeriodicBoundaryConditions(self) > bool  
def  __init__ 
__init__(self) > AmoebaPiTorsionForce __init__(self, other) > AmoebaPiTorsionForce  
Public Attributes  
this 
This class implements the Amoeba pitorsion 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().
def __init__  (  self,  
args  
) 
__init__(self) > AmoebaPiTorsionForce __init__(self, other) > AmoebaPiTorsionForce
Create an AmoebaPiTorsionForce.
def addPiTorsion  (  self,  
particle1,  
particle2,  
particle3,  
particle4,  
particle5,  
particle6,  
k  
) 
addPiTorsion(self, particle1, particle2, particle3, particle4, particle5, particle6, k) > int
Add a torsion term to the force field.
particle1  (int) the index of the first particle connected by the torsion 
particle2  (int) the index of the second particle connected by the torsion 
particle3  (int) the index of the third particle connected by the torsion 
particle4  (int) the index of the fourth particle connected by the torsion 
particle5  (int) the index of the fifth particle connected by the torsion 
particle6  (int) the index of the sixth particle connected by the torsion 
k  (double) the force constant for the torsion 
def getNumPiTorsions  (  self  ) 
getNumPiTorsions(self) > int
Get the number of pi torsion terms in the potential function
def getPiTorsionParameters  (  self,  
index  
) 
Get the force field parameters for a torsion term.
index  (int) the index of the torsion for which to get parameters 
def setPiTorsionParameters  (  self,  
index,  
particle1,  
particle2,  
particle3,  
particle4,  
particle5,  
particle6,  
k  
) 
Set the force field parameters for a pi torsion term.
index  (int) the index of the torsion for which to set parameters 
particle1  (int) the index of the first particle connected by the torsion 
particle2  (int) the index of the second particle connected by the torsion 
particle3  (int) the index of the third particle connected by the torsion 
particle4  (int) the index of the fourth particle connected by the torsion 
particle5  (int) the index of the fifth particle connected by the torsion 
particle6  (int) the index of the sixth particle connected by the torsion 
k  (double) the force constant for the torsion 
def updateParametersInContext  (  self,  
context  
) 
Update the pertorsion 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 updateParametersInContext() to copy them over to the Context.
The only information this method updates is the values of pertorsion parameters. The set of particles involved in a torsion cannot be changed, nor can new torsions be added.
def usesPeriodicBoundaryConditions  (  self  ) 
usesPeriodicBoundaryConditions(self) > bool
Returns whether or not this force makes use of periodic boundary conditions.
Reimplemented from Force.