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

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

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