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pele::RBPotentialWrapper Class Reference

#include <aatopology.h>

Inheritance diagram for pele::RBPotentialWrapper:

List of all members.

Public Member Functions

 RBPotentialWrapper (std::shared_ptr< BasePotential > potential, std::shared_ptr< RBTopology > top)
double get_energy (pele::Array< double > rbcoords)
double get_energy_gradient (pele::Array< double > rbcoords, pele::Array< double > rbgrad)

Detailed Description

potential wrapper for rigid body systems

this converts rigid body coords to atomistic coords and passes the atomistic coords to the potential function. It also converts the atomistic gradient into a gradient in the rigid body coordinate system.

Definition at line 526 of file aatopology.h.

Constructor & Destructor Documentation

pele::RBPotentialWrapper::RBPotentialWrapper ( std::shared_ptr< BasePotential potential,
std::shared_ptr< RBTopology top 
) [inline]

Definition at line 531 of file aatopology.h.

Member Function Documentation

double pele::RBPotentialWrapper::get_energy ( pele::Array< double >  x) [inline, virtual]

Return the energy of configuration x. This is the only function which must be overloaded

Reimplemented from pele::BasePotential.

Definition at line 538 of file aatopology.h.

double pele::RBPotentialWrapper::get_energy_gradient ( pele::Array< double >  x,
pele::Array< double >  grad 
) [inline, virtual]

compute the energy and gradient.

If not overloaded it will compute the numerical gradient

Reimplemented from pele::BasePotential.

Definition at line 544 of file aatopology.h.

The documentation for this class was generated from the following file:
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