ThreeParticleAverageSite¶
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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.
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__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
- weight2 – the weight factor (between 0 and 1) for the third particle
Methods
__init__
((self, particle1, particle2, ...)__init__(self, other) -> ThreeParticleAverageSite 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. getWeight
((self, particle) -> double)Get the weight factor used for a particle this virtual site depends on. -
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
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getNumParticles
(self) → int¶ Get the number of particles this virtual site depends on.
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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
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