ThreeParticleAverageSite

class openmm.openmm.ThreeParticleAverageSite(*args)

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.

__init__(self, particle1, particle2, particle3, weight1, weight2, weight3)ThreeParticleAverageSite
__init__(self, other)ThreeParticleAverageSite

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

Parameters
  • particle1 (int) – the index of the first particle

  • particle2 (int) – the index of the second particle

  • particle3 (int) – the index of the third particle

  • weight1 (double) – the weight factor (typically between 0 and 1) for the first particle

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

  • weight3 (double) – the weight factor (typically between 0 and 1) for the third particle

Methods

__init__(-> ThreeParticleAverageSite)

Create a new ThreeParticleAverageSite virtual site.

getNumParticles(self)

Get the number of particles this virtual site depends on.

getParticle(self, particle)

Get the index of a particle this virtual site depends on.

getWeight(self, particle)

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

Attributes

thisown

The membership flag

property thisown

The membership flag

getNumParticles(self)int

Get the number of particles this virtual site depends on.

getParticle(self, particle)int

Get the index of a particle this virtual site depends on.

Parameters

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

Returns

the index of the particle in the System

Return type

int

getWeight(self, particle)double

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

Parameters

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

Returns

the weight factor used for that particle

Return type

double