AmoebaHarmonicAngleForce Class Reference
This class implements an interaction between triplets of particles that varies harmonically with the angle between them. More...
Public Member Functions | |
| def | getNumAngles |
| getNumAngles(self) -> int | |
| def | setAmoebaGlobalHarmonicAngleCubic |
| setAmoebaGlobalHarmonicAngleCubic(self, double cubicK) | |
| def | getAmoebaGlobalHarmonicAngleCubic |
| getAmoebaGlobalHarmonicAngleCubic(self) -> double | |
| def | setAmoebaGlobalHarmonicAngleQuartic |
| setAmoebaGlobalHarmonicAngleQuartic(self, double quarticK) | |
| def | getAmoebaGlobalHarmonicAngleQuartic |
| getAmoebaGlobalHarmonicAngleQuartic(self) -> double | |
| def | setAmoebaGlobalHarmonicAnglePentic |
| setAmoebaGlobalHarmonicAnglePentic(self, double penticK) | |
| def | getAmoebaGlobalHarmonicAnglePentic |
| getAmoebaGlobalHarmonicAnglePentic(self) -> double | |
| def | setAmoebaGlobalHarmonicAngleSextic |
| setAmoebaGlobalHarmonicAngleSextic(self, double sexticK) | |
| def | getAmoebaGlobalHarmonicAngleSextic |
| getAmoebaGlobalHarmonicAngleSextic(self) -> double | |
| def | addAngle |
| addAngle(self, int particle1, int particle2, int particle3, double length, double quadraticK) -> int | |
| def | getAngleParameters |
| getAngleParameters(self, int index) | |
| def | setAngleParameters |
| setAngleParameters(self, int index, int particle1, int particle2, int particle3, double length, double quadraticK) | |
| def | __init__ |
| __init__(self) -> AmoebaHarmonicAngleForce __init__(self, AmoebaHarmonicAngleForce other) -> AmoebaHarmonicAngleForce | |
| def | __del__ |
| __del__(self) | |
Public Attributes | |
| this | |
Detailed Description
This class implements an interaction between triplets of particles that varies harmonically with the angle between them.
To use it, create a AmoebaHarmonicAngleForce object then call addAngle() once for each angle. After a 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) -> AmoebaHarmonicAngleForce __init__(self, AmoebaHarmonicAngleForce other) -> AmoebaHarmonicAngleForce
Create a Amoeba HarmonicAngleForce.
| def addAngle | ( | self, | ||
| args | ||||
| ) |
addAngle(self, int particle1, int particle2, int particle3, double length, double quadraticK) -> int
Add a angle term to the force field.
- Parameters:
-
particle1 the index of the first particle connected by the angle particle2 the index of the second particle connected by the angle particle3 the index of the third particle connected by the angle length the angle measured in radians quadratic k the quadratic harmonic force constant for the angle, measured in kJ/mol/radian^2
| def getAmoebaGlobalHarmonicAngleCubic | ( | self | ) |
getAmoebaGlobalHarmonicAngleCubic(self) -> double
Get the global cubic term
| def getAmoebaGlobalHarmonicAnglePentic | ( | self | ) |
getAmoebaGlobalHarmonicAnglePentic(self) -> double
Get the global pentic term
| def getAmoebaGlobalHarmonicAngleQuartic | ( | self | ) |
getAmoebaGlobalHarmonicAngleQuartic(self) -> double
Get the global quartic term
| def getAmoebaGlobalHarmonicAngleSextic | ( | self | ) |
getAmoebaGlobalHarmonicAngleSextic(self) -> double
Get the global sextic term
| def getAngleParameters | ( | self, | ||
| args | ||||
| ) |
getAngleParameters(self, int index)
Get the force field parameters for a angle term.
- Parameters:
-
index the index of the angle for which to get parameters particle1 the index of the first particle connected by the angle particle2 the index of the second particle connected by the angle particle3 the index of the third particle connected by the angle length the equilibrium angle, measured in radians quadratic k the quadratic harmonic force constant for the angle, measured in kJ/mol/radian^2
| def getNumAngles | ( | self | ) |
getNumAngles(self) -> int
Get the number of harmonic angle stretch terms in the potential function
| def setAmoebaGlobalHarmonicAngleCubic | ( | self, | ||
| args | ||||
| ) |
setAmoebaGlobalHarmonicAngleCubic(self, double cubicK)
Set the global cubic term
- Parameters:
-
cubicK the cubic harmonic force constant for the angle
| def setAmoebaGlobalHarmonicAnglePentic | ( | self, | ||
| args | ||||
| ) |
setAmoebaGlobalHarmonicAnglePentic(self, double penticK)
Set the global pentic term
- Parameters:
-
penticK the pentic harmonic force constant for the angle
| def setAmoebaGlobalHarmonicAngleQuartic | ( | self, | ||
| args | ||||
| ) |
setAmoebaGlobalHarmonicAngleQuartic(self, double quarticK)
Set the global cubic term
- Parameters:
-
quarticK the quartic harmonic force constant for the angle
| def setAmoebaGlobalHarmonicAngleSextic | ( | self, | ||
| args | ||||
| ) |
setAmoebaGlobalHarmonicAngleSextic(self, double sexticK)
Set the global sextic term
- Parameters:
-
sexticK the sextic harmonic force constant for the angle
| def setAngleParameters | ( | self, | ||
| args | ||||
| ) |
setAngleParameters(self, int index, int particle1, int particle2, int particle3, double length, double quadraticK)
Set the force field parameters for a angle term.
- Parameters:
-
index the index of the angle for which to set parameters particle1 the index of the first particle connected by the angle particle2 the index of the second particle connected by the angle particle3 the index of the third particle connected by the angle length the equilibrium angle, measured in radians quadratic k the quadratic 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
