AmoebaWcaDispersionForce Class Reference
This class implements an interaction between pairs of particles that varies harmonically with the distance between them. More...
Public Member Functions | |
| def | getNumParticles |
| getNumParticles(self) -> int | |
| def | setParticleParameters |
| setParticleParameters(self, int particleIndex, double radius, double epsilon) | |
| def | getParticleParameters |
| getParticleParameters(self, int particleIndex) | |
| def | addParticle |
| addParticle(self, double radius, double epsilon) -> int | |
| def | getEpso |
| getEpso(self) -> double | |
| def | getEpsh |
| getEpsh(self) -> double | |
| def | getRmino |
| getRmino(self) -> double | |
| def | getRminh |
| getRminh(self) -> double | |
| def | getAwater |
| getAwater(self) -> double | |
| def | getShctd |
| getShctd(self) -> double | |
| def | getDispoff |
| getDispoff(self) -> double | |
| def | getSlevy |
| getSlevy(self) -> double | |
| def | setEpso |
| setEpso(self, double inputValue) | |
| def | setEpsh |
| setEpsh(self, double inputValue) | |
| def | setRmino |
| setRmino(self, double inputValue) | |
| def | setRminh |
| setRminh(self, double inputValue) | |
| def | setAwater |
| setAwater(self, double inputValue) | |
| def | setShctd |
| setShctd(self, double inputValue) | |
| def | setDispoff |
| setDispoff(self, double inputValue) | |
| def | setSlevy |
| setSlevy(self, double inputValue) | |
| def | __init__ |
| __init__(self) -> AmoebaWcaDispersionForce __init__(self, AmoebaWcaDispersionForce other) -> AmoebaWcaDispersionForce | |
| def | __del__ |
| __del__(self) | |
Public Attributes | |
| this | |
Detailed Description
This class implements an interaction between pairs of particles that varies harmonically with the distance between them.
To use it, create a WcaDispersionForce 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) -> AmoebaWcaDispersionForce __init__(self, AmoebaWcaDispersionForce other) -> AmoebaWcaDispersionForce
Create a Amoeba WcaDispersionForce.
| def addParticle | ( | self, | ||
| args | ||||
| ) |
addParticle(self, double radius, double epsilon) -> int
Set the force field parameters for a wca dispersion particle.
- Parameters:
-
radius radius epsilon epsilon
| def getAwater | ( | self | ) |
getAwater(self) -> double
| def getDispoff | ( | self | ) |
getDispoff(self) -> double
| def getEpsh | ( | self | ) |
getEpsh(self) -> double
| def getEpso | ( | self | ) |
getEpso(self) -> double
| def getNumParticles | ( | self | ) |
getNumParticles(self) -> int
Get the number of particles
| def getParticleParameters | ( | self, | ||
| args | ||||
| ) |
getParticleParameters(self, int particleIndex)
Get the force field parameters for a wca dispersion particle.
- Parameters:
-
particleIndex the particle index radius radius epsilon epsilon
| def getRminh | ( | self | ) |
getRminh(self) -> double
| def getRmino | ( | self | ) |
getRmino(self) -> double
| def getShctd | ( | self | ) |
getShctd(self) -> double
| def getSlevy | ( | self | ) |
getSlevy(self) -> double
| def setAwater | ( | self, | ||
| args | ||||
| ) |
setAwater(self, double inputValue)
| def setDispoff | ( | self, | ||
| args | ||||
| ) |
setDispoff(self, double inputValue)
| def setEpsh | ( | self, | ||
| args | ||||
| ) |
setEpsh(self, double inputValue)
| def setEpso | ( | self, | ||
| args | ||||
| ) |
setEpso(self, double inputValue)
| def setParticleParameters | ( | self, | ||
| args | ||||
| ) |
setParticleParameters(self, int particleIndex, double radius, double epsilon)
Set the force field parameters for a wca dispersion particle.
- Parameters:
-
particleIndex the particle index radius radius epsilon epsilon
| def setRminh | ( | self, | ||
| args | ||||
| ) |
setRminh(self, double inputValue)
| def setRmino | ( | self, | ||
| args | ||||
| ) |
setRmino(self, double inputValue)
| def setShctd | ( | self, | ||
| args | ||||
| ) |
setShctd(self, double inputValue)
| def setSlevy | ( | self, | ||
| args | ||||
| ) |
setSlevy(self, double inputValue)
Member Data Documentation
The documentation for this class was generated from the following file:
- openmm.py
