1 #ifndef MCMD_EXTERNAL_POTENTIAL_H 2 #define MCMD_EXTERNAL_POTENTIAL_H 11 #include <mcMd/potentials/misc/EnergyCalculator.h> 12 #include <util/param/ParamComposite.h> 44 { setClassName(
"ExternalPotential"); }
62 virtual double energy(
const Vector& position,
int i)
const = 0;
71 virtual void getForce(
const Vector& position,
int type,
Vector& force)
const = 0;
76 virtual std::string interactionClassName()
const = 0;
85 virtual void addForces() = 0;
92 virtual double atomEnergy(
const Atom& atom)
const = 0;
95 using EnergyCalculator::energy;
A Vector is a Cartesian vector.
virtual ~ExternalPotential()
Destructor (does nothing)
ExternalPotential()
Constructor .
Abstract External Potential class.
Interface for a class that calculates a total energy.
A point particle within a Molecule.
Utility classes for scientific computation.
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
An object that can read multiple parameters from file.