ThreeParticleAverageSite¶
-
class
simtk.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__(self, particle1, particle2, …)__init__(self, other) -> 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
-
