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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

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.

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.

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