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. Assuming the weights add up to 1, 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 (between 0 and 1) for the first particle
weight2 (double) – the weight factor (between 0 and 1) for the second particle
weight3 (double) – the weight factor (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
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
