This class implements a nonbonded interaction between pairs of particles typically used along with AmoebaGeneralizedKirkwoodForce as part of an implicit solvent model.
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#include <AmoebaWcaDispersionForce.h>
This class implements a nonbonded interaction between pairs of particles typically used along with AmoebaGeneralizedKirkwoodForce as part of an implicit solvent model.
To use it, create an AmoebaWcaDispersionForce object then call addParticle() once for each particle. After a particle has been added, you can modify its force field parameters by calling setParticleParameters(). This will have no effect on Contexts that already exist unless you call updateParametersInContext().
int addParticle |
( |
double |
radius, |
|
|
double |
epsilon |
|
) |
| |
Set the force field parameters for a WCA dispersion particle.
- Parameters
-
radius | radius |
epsilon | epsilon |
- Returns
- index of added particle
When a Context is created, it invokes this method on each Force in the System.
It should create a new ForceImpl object which can be used by the context for calculating forces. The ForceImpl will be deleted automatically when the Context is deleted.
Implements Force.
double getAwater |
( |
| ) |
const |
double getDispoff |
( |
| ) |
const |
int getNumParticles |
( |
| ) |
const |
|
inline |
Get the number of particles.
void getParticleParameters |
( |
int |
particleIndex, |
|
|
double & |
radius, |
|
|
double & |
epsilon |
|
) |
| const |
Get the force field parameters for a WCA dispersion particle.
- Parameters
-
particleIndex | the particle index |
radius | radius |
epsilon | epsilon |
double getRminh |
( |
| ) |
const |
double getRmino |
( |
| ) |
const |
double getShctd |
( |
| ) |
const |
double getSlevy |
( |
| ) |
const |
void setAwater |
( |
double |
inputValue | ) |
|
void setDispoff |
( |
double |
inputValue | ) |
|
void setEpsh |
( |
double |
inputValue | ) |
|
void setEpso |
( |
double |
inputValue | ) |
|
void setParticleParameters |
( |
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 |
void setRminh |
( |
double |
inputValue | ) |
|
void setRmino |
( |
double |
inputValue | ) |
|
void setShctd |
( |
double |
inputValue | ) |
|
void setSlevy |
( |
double |
inputValue | ) |
|
void updateParametersInContext |
( |
Context & |
context | ) |
|
Update the per-particle parameters in a Context to match those stored in this Force object.
This method provides an efficient method to update certain parameters in an existing Context without needing to reinitialize it. Simply call setParticleParameters() to modify this object's parameters, then call updateParametersInState() to copy them over to the Context.
The only information this method updates is the values of per-particle parameters. All other aspects of the Force are unaffected and can only be changed by reinitializing the Context.
The documentation for this class was generated from the following file: