ForceResult_t Struct Reference

Holds the arrays for computed forces and energies. More...

#include <fresult.h>

List of all members.

Public Attributes
double	u_total
double	u_bond
double	u_angle
double	u_dihed
double	u_impr
double	u_elec
double	u_vdw
double	u_bres
double	virial [9]
MD_Dvec *	f_total
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_bres
double *	e_bond
double *	e_angle
double *	e_dihed
double *	e_impr
double *	e_elec
double *	e_vdw
double *	e_bres
double *	e_epot
int32	self_alloc

---

Detailed Description

Holds the arrays for computed forces and energies.

The memory buffer space is allocated by the constructor based on the bitwise ORing of ForceResultFlags_t, with the array lengths determined by topology data in ForceParam_t object. The arrays are intended to be read after each force_compute(). The memory buffer space is freed by the destructor.

The computation of the potential energy reductions (ForceResult_t::u_total and other potential energies) and the total atomic forces ForceResult_t::f_total are determined by the value of ForceParam_t::forcetypes. The separated force arrays and interaction energy arrays are filled during computation of ForceResult_t::f_total.

---

Member Data Documentation

double* ForceResult_t::e_angle

Array of angle interaction energies. If requested, length is ForceParam_t::angle_len.

double* ForceResult_t::e_bond

Array of spring bond interaction energies. If requested, length is ForceParam_t::bond_len.

double* ForceResult_t::e_bres

Array of boundary restraint energies. If requested, length is ForceParam_t::atom_len.

double* ForceResult_t::e_dihed

Array of dihedral interaction energies. If requested, length is ForceParam_t::dihed_len.

double* ForceResult_t::e_elec

Array of electrostatic interaction energies. If requested, length is ForceParam_t::atom_len.

double* ForceResult_t::e_epot

Array of electrostatic potentials. If requested, length is ForceParam_t::atom_len.

double* ForceResult_t::e_impr

Array of improper interaction energies. If requested, length is ForceParam_t::impr_len.

double* ForceResult_t::e_vdw

Array of van der Waals interaction energies. If requested, length is ForceParam_t::atom_len.

MD_Dvec* ForceResult_t::f_angle

Array of force from angle interactions. If requested, length is ForceParam_t::atom_len.

MD_Dvec* ForceResult_t::f_bond

Array of force from spring bond interactions. If requested, length is ForceParam_t::atom_len.

MD_Dvec* ForceResult_t::f_bres

Array of force from boundary restraints. If requested, length is ForceParam_t::atom_len.

MD_Dvec* ForceResult_t::f_dihed

Array of force from dihedral interactions. If requested, length is ForceParam_t::atom_len.

MD_Dvec* ForceResult_t::f_elec

Array of force from electrostatic interactions. If requested, length is ForceParam_t::atom_len.

MD_Dvec* ForceResult_t::f_impr

Array of force from improper interactions. If requested, length is ForceParam_t::atom_len.

MD_Dvec* ForceResult_t::f_total

Array of total force, sum of indicated forces. Length is ForceParam_t::atom_len.

MD_Dvec* ForceResult_t::f_vdw

Array of force from van der Waals interactions. If requested, length is ForceParam_t::atom_len.

int32 ForceResult_t::self_alloc

(internal use) Bit mask indicating which arrays are allocated by constructor.

double ForceResult_t::u_angle

Potential energy from angle bonds.

double ForceResult_t::u_bond

Potential energy from spring bonds.

double ForceResult_t::u_bres

Potential energy from boundary restraints.

double ForceResult_t::u_dihed

Potential energy from dihedrals.

double ForceResult_t::u_elec

Potential energy from electrostatics.

double ForceResult_t::u_impr

Potential energy from impropers.

double ForceResult_t::u_total

Total potential energy, sum of indicated potentials.

double ForceResult_t::u_vdw

Potential energy from van der Waals.

double ForceResult_t::virial[9]

Summed force contribution to pressure virial.

---

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

• force/fresult.h

---