HarmonicAngleForce Class Reference
This class implements an interaction between groups of three particles that varies harmonically with the angle between them. More...
Public Member Functions | |
| def | getNumAngles |
| getNumAngles(self) -> int | |
| def | addAngle |
| addAngle(self, int particle1, int particle2, int particle3, double angle, double k) -> int | |
| def | getAngleParameters |
| getAngleParameters(self, int index) | |
| def | setAngleParameters |
| setAngleParameters(self, int index, int particle1, int particle2, int particle3, double angle, double k) | |
| def | __init__ |
| __init__(self) -> HarmonicAngleForce __init__(self, HarmonicAngleForce other) -> HarmonicAngleForce | |
| def | __del__ |
| __del__(self) | |
Public Attributes | |
| this | |
Detailed Description
This class implements an interaction between groups of three particles that varies harmonically with the angle between them.
To use it, create a HarmonicAngleForce object then call addAngle() once for each angle. After an angle has been added, you can modify its force field parameters by calling setAngleParameters().
Member Function Documentation
| def __del__ | ( | self | ) |
__del__(self)
Reimplemented from Force.
| def __init__ | ( | self, | ||
| args | ||||
| ) |
__init__(self) -> HarmonicAngleForce __init__(self, HarmonicAngleForce other) -> HarmonicAngleForce
Create a HarmonicAngleForce.
| def addAngle | ( | self, | ||
| args | ||||
| ) |
addAngle(self, int particle1, int particle2, int particle3, double angle, double k) -> int
Add an angle term to the force field.
- Parameters:
-
particle1 the index of the first particle forming the angle particle2 the index of the second particle forming the angle particle3 the index of the third particle forming the angle angle the equilibrium angle, measured in radians k the harmonic force constant for the angle, measured in kJ/mol/radian^2
| def getAngleParameters | ( | self, | ||
| args | ||||
| ) |
getAngleParameters(self, int index)
Get the force field parameters for an angle term.
- Parameters:
-
index the index of the angle for which to get parameters particle1 the index of the first particle forming the angle particle2 the index of the second particle forming the angle particle3 the index of the third particle forming the angle angle the equilibrium angle, measured in radians k the harmonic force constant for the angle, measured in kJ/mol/radian^2
| def getNumAngles | ( | self | ) |
getNumAngles(self) -> int
Get the number of harmonic bond angle terms in the potential function
| def setAngleParameters | ( | self, | ||
| args | ||||
| ) |
setAngleParameters(self, int index, int particle1, int particle2, int particle3, double angle, double k)
Set the force field parameters for an angle term.
- Parameters:
-
index the index of the angle for which to set parameters particle1 the index of the first particle forming the angle particle2 the index of the second particle forming the angle particle3 the index of the third particle forming the angle angle the equilibrium angle, measured in radians k the harmonic force constant for the angle, measured in kJ/mol/radian^2
Member Data Documentation
The documentation for this class was generated from the following file:
- openmm.py
