PeriodicTorsionForce Class Reference
This class implements an interaction between groups of four particles that varies periodically with the torsion angle between them. More...
Public Member Functions | |
| def | getNumTorsions |
| getNumTorsions(self) -> int | |
| def | addTorsion |
| addTorsion(self, int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k) -> int | |
| def | getTorsionParameters |
| getTorsionParameters(self, int index) | |
| def | setTorsionParameters |
| setTorsionParameters(self, int index, int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k) | |
| def | __init__ |
| __init__(self) -> PeriodicTorsionForce __init__(self, PeriodicTorsionForce other) -> PeriodicTorsionForce | |
| def | __del__ |
| __del__(self) | |
Public Attributes | |
| this | |
Detailed Description
This class implements an interaction between groups of four particles that varies periodically with the torsion angle between them.
To use it, create a PeriodicTorsionForce object then call addTorsion() once for each torsion. After a torsion has been added, you can modify its force field parameters by calling setTorsionParameters().
Member Function Documentation
| def __del__ | ( | self | ) |
__del__(self)
Reimplemented from Force.
| def __init__ | ( | self, | ||
| args | ||||
| ) |
__init__(self) -> PeriodicTorsionForce __init__(self, PeriodicTorsionForce other) -> PeriodicTorsionForce
Create a PeriodicTorsionForce.
| def addTorsion | ( | self, | ||
| args | ||||
| ) |
addTorsion(self, int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k) -> int
Add a periodic torsion term to the force field.
- Parameters:
-
particle1 the index of the first particle forming the torsion particle2 the index of the second particle forming the torsion particle3 the index of the third particle forming the torsion particle3 the index of the fourth particle forming the torsion periodicity the periodicity of the torsion phase the phase offset of the torsion, measured in radians k the force constant for the torsion
| def getNumTorsions | ( | self | ) |
getNumTorsions(self) -> int
Get the number of periodic torsion terms in the potential function
| def getTorsionParameters | ( | self, | ||
| args | ||||
| ) |
getTorsionParameters(self, int index)
Get the force field parameters for a periodic torsion term.
- Parameters:
-
index the index of the torsion for which to get parameters particle1 the index of the first particle forming the torsion particle2 the index of the second particle forming the torsion particle3 the index of the third particle forming the torsion particle3 the index of the fourth particle forming the torsion periodicity the periodicity of the torsion phase the phase offset of the torsion, measured in radians k the force constant for the torsion
| def setTorsionParameters | ( | self, | ||
| args | ||||
| ) |
setTorsionParameters(self, int index, int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k)
Set the force field parameters for a periodic torsion term.
- Parameters:
-
index the index of the torsion for which to set parameters particle1 the index of the first particle forming the torsion particle2 the index of the second particle forming the torsion particle3 the index of the third particle forming the torsion particle3 the index of the fourth particle forming the torsion periodicity the periodicity of the torsion phase the phase offset of the torsion, measured in radians k the force constant for the torsion
Member Data Documentation
The documentation for this class was generated from the following file:
- openmm.py
