ThreeParticleAverageSite

class OpenMM::ThreeParticleAverageSite

This is a VirtualSite that computes the particle location as a weighted average of three other particle’s locations. Assuming the weights add up to 1, this means the virtual site is in the plane of the three particles.

Methods

ThreeParticleAverageSite Create a new ThreeParticleAverageSite virtual site.
getWeight Get the weight factor used for a particle this virtual site depends on.
ThreeParticleAverageSite(int particle1, int particle2, int particle3, double weight1, double weight2, double weight3)

Create a new ThreeParticleAverageSite() virtual site. Normally the weights should add up to 1, although this is not strictly required.

Parameters:
  • particle1 – the index of the first particle
  • particle2 – the index of the second particle
  • particle3 – the index of the third 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
  • weight2 – the weight factor (between 0 and 1) for the third particle
double getWeight(int particle) const

Get the weight factor used for a particle this virtual site depends on.

Parameters:
Returns:the weight factor used for that particle