TwoParticleAverageSite

class openmm.openmm.TwoParticleAverageSite(*args)

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.

__init__(self, particle1, particle2, weight1, weight2) → TwoParticleAverageSite

__init__(self, other) → TwoParticleAverageSite

Create a new TwoParticleAverageSite virtual site. Normally weight1 and weight2 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

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

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

Methods

__init__(-> TwoParticleAverageSite)	Create a new TwoParticleAverageSite 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