OutOfPlaneSite Class Reference
This is a VirtualSite that computes the particle location based on three other particles' locations. More...
Public Member Functions | |
| def | getWeight12 |
| getWeight12(self) -> double | |
| def | getWeight13 |
| getWeight13(self) -> double | |
| def | getWeightCross |
| getWeightCross(self) -> double | |
| def | __init__ |
| __init__(self, int particle1, int particle2, int particle3, double weight12, double weight13, double weightCross) -> OutOfPlaneSite __init__(self, OutOfPlaneSite other) -> OutOfPlaneSite | |
| def | __del__ |
| __del__(self) | |
Public Attributes | |
| this | |
Detailed Description
This is a VirtualSite that computes the particle location based on three other particles' locations.
If r is the location of particle 1, r is the vector from particle 1 to particle 2, and r is the vector from particle 1 to particle 3, then the virtual site location is given by
r + wr + wr + w(rr)
The three weight factors are user-specified. This allows the virtual site location to be out of the plane of the three particles.
Member Function Documentation
| def __del__ | ( | self | ) |
__del__(self)
Reimplemented from VirtualSite.
| def __init__ | ( | self, | ||
| args | ||||
| ) |
__init__(self, int particle1, int particle2, int particle3, double weight12, double weight13, double weightCross) -> OutOfPlaneSite __init__(self, OutOfPlaneSite other) -> OutOfPlaneSite
Create a new OutOfPlaneSite virtual site.
- Parameters:
-
particle1 the index of the first particle particle2 the index of the second particle particle3 the index of the third particle weight12 the weight factor for the vector from particle1 to particle2 weight13 the weight factor for the vector from particle1 to particle3 weightCross the weight factor for the cross product
| def getWeight12 | ( | self | ) |
getWeight12(self) -> double
Get the weight factor for the vector from particle1 to particle2.
| def getWeight13 | ( | self | ) |
getWeight13(self) -> double
Get the weight factor for the vector from particle1 to particle3.
| def getWeightCross | ( | self | ) |
getWeightCross(self) -> double
Get the weight factor for the cross product.
Member Data Documentation
The documentation for this class was generated from the following file:
- openmm.py
