This is the internal implementation of AmoebaMultipoleForce.
More...
#include <AmoebaMultipoleForceImpl.h>
|
| AmoebaMultipoleForceImpl (const AmoebaMultipoleForce &owner) |
|
| ~AmoebaMultipoleForceImpl () |
|
void | initialize (ContextImpl &context) |
| This is called after the ForceImpl is created and before updateContextState(), calcForces(), or calcEnergy() is called on it. More...
|
|
const AmoebaMultipoleForce & | getOwner () const |
| Get the Force object from which this ForceImpl was created. More...
|
|
void | updateContextState (ContextImpl &context) |
| This method is called at the beginning of each time step. More...
|
|
double | calcForcesAndEnergy (ContextImpl &context, bool includeForces, bool includeEnergy, int groups) |
| Calculate the force on each particle generated by this ForceImpl and/or this ForceImpl's contribution to the potential energy of the system. More...
|
|
std::map< std::string, double > | getDefaultParameters () |
| Get a map containing the default values for all adjustable parameters defined by this ForceImpl. More...
|
|
std::vector< std::string > | getKernelNames () |
| Get the names of all Kernels used by this Force. More...
|
|
void | getInducedDipoles (ContextImpl &context, std::vector< Vec3 > &dipoles) |
|
void | getElectrostaticPotential (ContextImpl &context, const std::vector< Vec3 > &inputGrid, std::vector< double > &outputElectrostaticPotential) |
|
void | getSystemMultipoleMoments (ContextImpl &context, std::vector< double > &outputMultipoleMoments) |
|
void | updateParametersInContext (ContextImpl &context) |
|
virtual | ~ForceImpl () |
|
virtual std::vector< std::pair
< int, int > > | getBondedParticles () const |
| Get pairs of particles connected by bonds by this force. More...
|
|
This is the internal implementation of AmoebaMultipoleForce.
double calcForcesAndEnergy |
( |
ContextImpl & |
context, |
|
|
bool |
includeForces, |
|
|
bool |
includeEnergy, |
|
|
int |
groups |
|
) |
| |
|
virtual |
Calculate the force on each particle generated by this ForceImpl and/or this ForceImpl's contribution to the potential energy of the system.
- Parameters
-
context | the context in which the system is being simulated |
includeForces | true if forces should be calculated |
includeEnergy | true if the energy should be calculated |
groups | a set of bit flags for which force groups to include. Group i should be included if (groups&(1<<i)) != 0. |
- Returns
- this force's contribution to the potential energy of the system, or 0 if this force does not contribute to potential energy (or if includeEnergy is false)
Implements ForceImpl.
static void getCovalentDegree |
( |
const AmoebaMultipoleForce & |
force, |
|
|
std::vector< int > & |
covalentDegree |
|
) |
| |
|
static |
Get the covalent degree for the CovalentEnd lists.
- Parameters
-
Get the CovalentMap for an atom.
- Parameters
-
force | AmoebaMultipoleForce force reference |
index | the index of the atom for which to set parameters |
minCovalentIndex | minimum covalent index |
maxCovalentIndex | maximum covalent index |
std::map<std::string, double> getDefaultParameters |
( |
| ) |
|
|
inlinevirtual |
Get a map containing the default values for all adjustable parameters defined by this ForceImpl.
These parameters and their default values will automatically be added to the Context.
Implements ForceImpl.
void getElectrostaticPotential |
( |
ContextImpl & |
context, |
|
|
const std::vector< Vec3 > & |
inputGrid, |
|
|
std::vector< double > & |
outputElectrostaticPotential |
|
) |
| |
void getInducedDipoles |
( |
ContextImpl & |
context, |
|
|
std::vector< Vec3 > & |
dipoles |
|
) |
| |
std::vector<std::string> getKernelNames |
( |
| ) |
|
|
virtual |
Get the names of all Kernels used by this Force.
Implements ForceImpl.
void getSystemMultipoleMoments |
( |
ContextImpl & |
context, |
|
|
std::vector< double > & |
outputMultipoleMoments |
|
) |
| |
This is called after the ForceImpl is created and before updateContextState(), calcForces(), or calcEnergy() is called on it.
This allows it to do any necessary initialization.
Implements ForceImpl.
This method is called at the beginning of each time step.
It give the ForceImpl a chance to modify the state variables (positions, velocities, and parameters) stored in the Context in arbitrary ways before integration is performed.
- Parameters
-
context | the context in which the system is being simulated |
Implements ForceImpl.
void updateParametersInContext |
( |
ContextImpl & |
context | ) |
|
The documentation for this class was generated from the following file: