ForceEnergy_tag Struct Reference

Container class returning potential energies. More...

#include <force.h>

List of all members.

Public Attributes
double	pe
double	bond
double	angle
double	dihed
double	impr
double	elec
double	vdw
double	bound

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Detailed Description

Container class returning potential energies.

User-supplied container class that returns potential energies from force_compute() routine. It is convenient to separate the energy data from the force results. Each respective value is meaningful only if the ForceParam_tag::flags has indicated that potential be evaluated.

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Member Data Documentation

double ForceEnergy_tag::angle

Potential energy from angle bonds.

double ForceEnergy_tag::bond

Potential energy from spring bonds.

double ForceEnergy_tag::bound

Potential energy from boundary restraints.

double ForceEnergy_tag::dihed

Potential energy from dihedrals.

double ForceEnergy_tag::elec

Potential energy from electrostatics.

double ForceEnergy_tag::impr

Potential energy from impropers.

double ForceEnergy_tag::pe

Total potential energy, sum of indicated potentials.

double ForceEnergy_tag::vdw

Potential energy from van der Waals.

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

• force/force.h

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