OpenMM

This is a VirtualSite that computes the particle location as a weighted average of two other particle's locations. More...
#include <VirtualSite.h>
Public Member Functions  
TwoParticleAverageSite (int particle1, int particle2, double weight1, double weight2)  
Create a new TwoParticleAverageSite virtual site. More...  
double  getWeight (int particle) const 
Get the weight factor used for a particle this virtual site depends on. 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 as a weighted average of two other particle's locations.
Assuming the weights add up to 1, this means the virtual site is on the line passing through the two particles.
TwoParticleAverageSite  (  int  particle1, 
int  particle2,  
double  weight1,  
double  weight2  
) 
Create a new TwoParticleAverageSite virtual site.
Normally weight1 and weight2 should add up to 1, although this is not strictly required.
particle1  the index of the first particle 
particle2  the index of the second particle 
weight1  the weight factor (between 0 and 1) for the first particle 
weight2  the weight factor (between 0 and 1) for the second particle 
double getWeight  (  int  particle  )  const 
Get the weight factor used for a particle this virtual site depends on.
particle  the particle to get (between 0 and getNumParticles()) 