ForceResult_tag Struct Reference

Container class returning atomic forces. More...

#include <force.h>

List of all members.

Public Attributes
MD_Dvec *	f
MD_Dvec *	f_bond
MD_Dvec *	f_angle
MD_Dvec *	f_dihed
MD_Dvec *	f_impr
MD_Dvec *	f_elec
MD_Dvec *	f_vdw
MD_Dvec *	f_bound

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Detailed Description

Container class returning atomic forces.

User-supplied container class that returns atomic forces from force_compute() routine. It is convenient to separate the force results from the energy data. The arrays (if defined) must have enough buffer space for ForceParam_tag::atom_len atoms. The caller must perform memory management for these array buffers.

The ForceResult_tag::f array must be supplied. All of the others are optional. If a pointer is not NULL and the ForceParam_tag::flags has indicated the evaluation of that corresponding force type, then that array is expected to have space for ForceParam_tag::atom_len atoms and will receive those partial force contributions during the call to force_compute().

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Member Data Documentation

MD_Dvec* ForceResult_tag::f

Total force, sum of indicated forces.

MD_Dvec* ForceResult_tag::f_angle

Force from angle bonds.

MD_Dvec* ForceResult_tag::f_bond

Force from spring bonds.

MD_Dvec* ForceResult_tag::f_bound

Force from boundary restraints.

MD_Dvec* ForceResult_tag::f_dihed

Force from dihedrals.

MD_Dvec* ForceResult_tag::f_elec

Force from electrostatics.

MD_Dvec* ForceResult_tag::f_impr

Force from impropers.

MD_Dvec* ForceResult_tag::f_vdw

Force 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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