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. 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 (typically between 0 and 1) for the first particle
weight2 (double) – the weight factor (typically 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
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