This class implements the Amoeba pitorsion interaction.
More...
#include <AmoebaPiTorsionForce.h>

 AmoebaPiTorsionForce () 
 Create an AmoebaPiTorsionForce. More...


int  getNumPiTorsions () const 
 Get the number of pi torsion terms in the potential function. More...


int  addPiTorsion (int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k) 
 Add a torsion term to the force field. More...


void  getPiTorsionParameters (int index, int &particle1, int &particle2, int &particle3, int &particle4, int &particle5, int &particle6, double &k) const 
 Get the force field parameters for a torsion term. More...


void  setPiTorsionParameters (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. More...


void  updateParametersInContext (Context &context) 
 Update the pertorsion parameters in a Context to match those stored in this Force object. More...


 Force () 

virtual  ~Force () 

int  getForceGroup () const 
 Get the force group this Force belongs to. More...


void  setForceGroup (int group) 
 Set the force group this Force belongs to. More...


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().
int addPiTorsion 
( 
int 
particle1, 


int 
particle2, 


int 
particle3, 


int 
particle4, 


int 
particle5, 


int 
particle6, 


double 
k 

) 
 
Add a torsion term to the force field.
 Parameters

particle1  the index of the first particle connected by the torsion 
particle2  the index of the second particle connected by the torsion 
particle3  the index of the third particle connected by the torsion 
particle4  the index of the fourth particle connected by the torsion 
particle5  the index of the fifth particle connected by the torsion 
particle6  the index of the sixth particle connected by the torsion 
k  the force constant for the torsion 
 Returns
 the index of the torsion that was added
When a Context is created, it invokes this method on each Force in the System.
It should create a new ForceImpl object which can be used by the context for calculating forces. The ForceImpl will be deleted automatically when the Context is deleted.
Implements Force.
int getNumPiTorsions 
( 
 ) 
const 

inline 
Get the number of pi torsion terms in the potential function.
void getPiTorsionParameters 
( 
int 
index, 


int & 
particle1, 


int & 
particle2, 


int & 
particle3, 


int & 
particle4, 


int & 
particle5, 


int & 
particle6, 


double & 
k 

) 
 const 
Get the force field parameters for a torsion term.
 Parameters

index  the index of the torsion for which to get parameters 
particle1  the index of the first particle connected by the torsion 
particle2  the index of the second particle connected by the torsion 
particle3  the index of the third particle connected by the torsion 
particle4  the index of the fourth particle connected by the torsion 
particle5  the index of the fifth particle connected by the torsion 
particle6  the index of the sixth particle connected by the torsion 
k  the force constant for the torsion 
void setPiTorsionParameters 
( 
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

index  the index of the torsion for which to set parameters 
particle1  the index of the first particle connected by the torsion 
particle2  the index of the second particle connected by the torsion 
particle3  the index of the third particle connected by the torsion 
particle4  the index of the fourth particle connected by the torsion 
particle5  the index of the fifth particle connected by the torsion 
particle6  the index of the sixth particle connected by the torsion 
k  the force constant for the torsion 
void updateParametersInContext 
( 
Context & 
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 updateParametersInState() 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.
The documentation for this class was generated from the following file: