ThreeParticleAverageSite

class ThreeParticleAverageSite : public OpenMM::VirtualSite

This is a VirtualSite that computes the particle location as a weighted average of three other particle’s locations. This means the virtual site is in the plane of the three particles.

Public Functions

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 (typically between 0 and 1) for the first particle

• weight2 – the weight factor (typically between 0 and 1) for the second particle

• weight3 – the weight factor (typically 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

particle – the particle to get (between 0 and getNumParticles())

Returns

the weight factor used for that particle