GBVIForce Class Reference
This class implements an implicit solvation force using the GB/VI model.
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#include <GBVIForce.h>
List of all members.
Classes |
class | BondInfo |
| This is an internal class used to record information about a bond.
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class | ParticleInfo |
| This is an internal class used to record information about a particle.
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Public Types |
enum | NonbondedMethod { NoCutoff = 0,
CutoffNonPeriodic = 1,
CutoffPeriodic = 2
} |
| This is an enumeration of the different methods that may be used for handling long range nonbonded forces.
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Public Member Functions |
| GBVIForce () |
int | getNumParticles () const |
| Get the number of particles in the system.
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int | addParticle (double charge, double radius, double gamma) |
| Add the GB/VI parameters for a particle.
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void | getParticleParameters (int index, double &charge, double &radius, double &gamma) const |
| Get the force field parameters for a particle.
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void | setParticleParameters (int index, double charge, double radius, double gamma) |
| Set the force field parameters for a particle.
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int | addBond (int particle1, int particle2, double distance) |
| Add a bond.
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void | getBondParameters (int index, int &particle1, int &particle2, double &distance) const |
| Get the parameters defining a bond.
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void | setBondParameters (int index, int particle1, int particle2, double bondLength) |
| Set 1-2 bonds.
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int | getNumBonds (void) const |
| Get number of bonds.
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double | getSolventDielectric () const |
| Get the dielectric constant for the solvent.
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void | setSolventDielectric (double dielectric) |
| Set the dielectric constant for the solvent.
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double | getSoluteDielectric () const |
| Get the dielectric constant for the solute.
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void | setSoluteDielectric (double dielectric) |
| Set the dielectric constant for the solute.
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NonbondedMethod | getNonbondedMethod () const |
| Get the method used for handling long range nonbonded interactions.
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void | setNonbondedMethod (NonbondedMethod method) |
| Set the method used for handling long range nonbonded interactions.
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double | getCutoffDistance () const |
| Get the cutoff distance (in nm) being used for nonbonded interactions.
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void | setCutoffDistance (double distance) |
| Set the cutoff distance (in nm) being used for nonbonded interactions.
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Protected Member Functions |
ForceImpl * | createImpl () |
| When a Context is created, it invokes this method on each Force in the System.
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Detailed Description
This class implements an implicit solvation force using the GB/VI model.
To use this class, create a GBVIForce object, then call addParticle() once for each particle in the System to define its parameters. The number of particles for which you define GB/VI parameters must be exactly equal to the number of particles in the System, or else an exception will be thrown when you try to create a Context. After a particle has been added, you can modify its force field parameters by calling setParticleParameters().
Member Enumeration Documentation
This is an enumeration of the different methods that may be used for handling long range nonbonded forces.
- Enumerator:
NoCutoff |
No cutoff is applied to nonbonded interactions.
The full set of N^2 interactions is computed exactly. This necessarily means that periodic boundary conditions cannot be used. This is the default.
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CutoffNonPeriodic |
Interactions beyond the cutoff distance are ignored.
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CutoffPeriodic |
Periodic boundary conditions are used, so that each particle interacts only with the nearest periodic copy of each other particle.
Interactions beyond the cutoff distance are ignored.
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Constructor & Destructor Documentation
Member Function Documentation
int addBond |
( |
int |
particle1, |
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int |
particle2, |
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double |
distance | |
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) |
| | |
Add a bond.
- Parameters:
-
| particle1 | the index of the first particle |
| particle2 | the index of the second particle |
| distance | the distance between the two particles, measured in nm |
- Returns:
- the index of the bond that was added
int addParticle |
( |
double |
charge, |
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double |
radius, |
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double |
gamma | |
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) |
| | |
Add the GB/VI parameters for a particle.
This should be called once for each particle in the System. When it is called for the i'th time, it specifies the parameters for the i'th particle.
- Parameters:
-
| charge | the charge of the particle, measured in units of the proton charge |
| radius | the GB/VI radius of the particle, measured in nm |
| gamma | the gamma parameter |
- Returns:
- the index of the particle that was added
ForceImpl* createImpl |
( |
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) |
[protected, virtual] |
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.
void getBondParameters |
( |
int |
index, |
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int & |
particle1, |
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int & |
particle2, |
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double & |
distance | |
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) |
| | const |
Get the parameters defining a bond.
- Parameters:
-
| index | the index of the bond for which to get parameters |
| particle1 | the index of the first particle involved in the bond |
| particle2 | the index of the second particle involved in the bond |
| distance | the distance between the two particles, measured in nm |
double getCutoffDistance |
( |
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) |
const |
Get the cutoff distance (in nm) being used for nonbonded interactions.
If the NonbondedMethod in use is NoCutoff, this value will have no effect.
- Returns:
- the cutoff distance, measured in nm
Get the method used for handling long range nonbonded interactions.
int getNumBonds |
( |
void |
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) |
const |
Get number of bonds.
- Returns:
- number of bonds
int getNumParticles |
( |
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) |
const [inline] |
Get the number of particles in the system.
void getParticleParameters |
( |
int |
index, |
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double & |
charge, |
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double & |
radius, |
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double & |
gamma | |
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) |
| | const |
Get the force field parameters for a particle.
- Parameters:
-
| index | the index of the particle for which to get parameters |
| charge | the charge of the particle, measured in units of the proton charge |
| radius | the GBSA radius of the particle, measured in nm |
| gamma | the gamma parameter |
double getSoluteDielectric |
( |
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) |
const [inline] |
Get the dielectric constant for the solute.
double getSolventDielectric |
( |
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) |
const [inline] |
Get the dielectric constant for the solvent.
void setBondParameters |
( |
int |
index, |
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int |
particle1, |
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int |
particle2, |
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double |
bondLength | |
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) |
| | |
Set 1-2 bonds.
- Parameters:
-
| index | index of the bond for which to set parameters |
| particle1 | index of first atom in bond |
| particle2 | index of second atom in bond |
| bondLength | bond length |
void setCutoffDistance |
( |
double |
distance |
) |
|
Set the cutoff distance (in nm) being used for nonbonded interactions.
If the NonbondedMethod in use is NoCutoff, this value will have no effect.
- Parameters:
-
| distance | the cutoff distance, measured in nm |
Set the method used for handling long range nonbonded interactions.
void setParticleParameters |
( |
int |
index, |
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double |
charge, |
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double |
radius, |
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double |
gamma | |
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) |
| | |
Set the force field parameters for a particle.
- Parameters:
-
| index | the index of the particle for which to set parameters |
| charge | the charge of the particle, measured in units of the proton charge |
| radius | the GB/VI radius of the particle, measured in nm |
| gamma | the gamma parameter |
void setSoluteDielectric |
( |
double |
dielectric |
) |
[inline] |
Set the dielectric constant for the solute.
void setSolventDielectric |
( |
double |
dielectric |
) |
[inline] |
Set the dielectric constant for the solvent.
The documentation for this class was generated from the following file: