ThreeParticleAverageSite¶
-
class
OpenMM
::
ThreeParticleAverageSite
¶ 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.Methods
Create a new
ThreeParticleAverageSite
virtual site.Get the weight factor used for a particle this virtual site depends on.
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ThreeParticleAverageSite
(int particle1, int particle2, int particle3, double weight1, double weight2, double weight3)¶ Create a new
ThreeParticleAverageSite()
virtual site. Normally the weights should add up to 1, although this is not strictly required.- Parameters
particle1 – the index of the first particle
particle2 – the index of the second particle
particle3 – the index of the third particle
weight1 – the weight factor (between 0 and 1) for the first particle
weight2 – the weight factor (between 0 and 1) for the second particle
weight3 – the weight factor (between 0 and 1) for the third particle
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double
getWeight
(int particle) const¶ Get the weight factor used for a particle this virtual site depends on.
- Parameters
particle – the particle to get (between 0 and
getNumParticles()
)
- Returns
the weight factor used for that particle
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