This is the internal implementation of CustomNonbondedForce. More...
#include <CustomNonbondedForceImpl.h>
Public Member Functions | |
CustomNonbondedForceImpl (CustomNonbondedForce &owner) | |
~CustomNonbondedForceImpl () | |
void | initialize (ContextImpl &context) |
This is called after the ForceImpl is created and before updateContextState(), calcForces(), or calcEnergy() is called on it. | |
CustomNonbondedForce & | getOwner () |
Get the Force object from which this ForceImpl was created. | |
void | updateContextState (ContextImpl &context) |
This method is called at the beginning of each time step. | |
double | calcForcesAndEnergy (ContextImpl &context, bool includeForces, bool includeEnergy) |
Calculate the force on each particle generated by this ForceImpl and/or this ForceImpl's contribution to the potential energy of the system. | |
std::map< std::string, double > | getDefaultParameters () |
Get a map containing the default values for all adjustable parameters defined by this ForceImpl. | |
std::vector< std::string > | getKernelNames () |
Get the names of all Kernels used by this Force. |
This is the internal implementation of CustomNonbondedForce.
CustomNonbondedForceImpl | ( | CustomNonbondedForce & | owner | ) |
double calcForcesAndEnergy | ( | ContextImpl & | context, | |
bool | includeForces, | |||
bool | includeEnergy | |||
) | [virtual] |
Calculate the force on each particle generated by this ForceImpl and/or this ForceImpl's contribution to the potential energy of the system.
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 |
Implements ForceImpl.
std::map<std::string, double> getDefaultParameters | ( | ) | [virtual] |
std::vector<std::string> getKernelNames | ( | ) | [virtual] |
CustomNonbondedForce& getOwner | ( | ) | [inline, virtual] |
void initialize | ( | ContextImpl & | context | ) | [virtual] |
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.
void updateContextState | ( | ContextImpl & | context | ) | [inline, virtual] |
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.
context | the context in which the system is being simulated |
Implements ForceImpl.