OpenMM

This is a VirtualSite that computes the particle location based on three other particles' locations. More...
#include <VirtualSite.h>
Public Member Functions  
OutOfPlaneSite (int particle1, int particle2, int particle3, double weight12, double weight13, double weightCross)  
Create a new OutOfPlaneSite virtual site. More...  
double  getWeight12 () const 
Get the weight factor for the vector from particle1 to particle2. More...  
double  getWeight13 () const 
Get the weight factor for the vector from particle1 to particle3. More...  
double  getWeightCross () const 
Get the weight factor for the cross product. More...  
Public Member Functions inherited from VirtualSite  
virtual  ~VirtualSite () 
int  getNumParticles () const 
Get the number of particles this virtual site depends on. More...  
int  getParticle (int particle) const 
Get the index of a particle this virtual site depends on. More...  
Additional Inherited Members  
Protected Member Functions inherited from VirtualSite  
VirtualSite ()  
void  setParticles (const std::vector< int > &particleIndices) 
This is a VirtualSite that computes the particle location based on three other particles' locations.
If r_{1} is the location of particle 1, r_{12} is the vector from particle 1 to particle 2, and r_{13} is the vector from particle 1 to particle 3, then the virtual site location is given by
r_{1} + w_{12}r_{12} + w_{13}r_{13} + w_{cross}(r_{12} x r_{13})
The three weight factors are userspecified. This allows the virtual site location to be out of the plane of the three particles.
OutOfPlaneSite  (  int  particle1, 
int  particle2,  
int  particle3,  
double  weight12,  
double  weight13,  
double  weightCross  
) 
Create a new OutOfPlaneSite virtual site.
particle1  the index of the first particle 
particle2  the index of the second particle 
particle3  the index of the third particle 
weight12  the weight factor for the vector from particle1 to particle2 
weight13  the weight factor for the vector from particle1 to particle3 
weightCross  the weight factor for the cross product 
double getWeight12  (  )  const 
Get the weight factor for the vector from particle1 to particle2.
double getWeight13  (  )  const 
Get the weight factor for the vector from particle1 to particle3.
double getWeightCross  (  )  const 
Get the weight factor for the cross product.