ThreeParticleAverageSite
¶
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class ThreeParticleAverageSite : public OpenMM::VirtualSite¶
This is a VirtualSite that computes the particle location as a weighted average of three other particle’s locations. This means the virtual site is in the plane of the three particles.
Public Functions
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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 (typically between 0 and 1) for the first particle
weight2 – the weight factor (typically between 0 and 1) for the second particle
weight3 – the weight factor (typically 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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ThreeParticleAverageSite(int particle1, int particle2, int particle3, double weight1, double weight2, double weight3)¶