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MgridParam_tag Struct Reference

Helper class to configure Mgrid_tag class. More...

#include <mgrid.h>

List of all members.

Public Attributes

MD_Dvec center
double length
double cutoff
double spacing
int32 nspacings
int32 nlevels
int32 boundary
int32 natoms
int32 approx
int32 split

Detailed Description

Helper class to configure Mgrid_tag class.

User sets the internal fields of this class in order to configure the parameters needed by Mgrid_tag class. The MgridParam_tag class is intended to be setup once and used to initialize the Mgrid_tag class.

The recommended parameters depend on the accuracy desired:

Member Data Documentation

int32 MgridParam_tag::approx

Select the approximation scheme to use.

int32 MgridParam_tag::boundary

Select either nonperiodic or periodic boundaries.

MD_Dvec MgridParam_tag::center

Center of cubic domain.

double MgridParam_tag::cutoff

Cutoff distance, typically 8 to 12 Angstroms.

double MgridParam_tag::length

Length of cubic domain.

int32 MgridParam_tag::natoms

Number of atoms in the system.

int32 MgridParam_tag::nlevels

Number of levels in the grid hierarchy.

int32 MgridParam_tag::nspacings

Number of spacings along each dimension to cover domain.

double MgridParam_tag::spacing

Lattice spacing, typically about 3 Angstroms.

int32 MgridParam_tag::split

Select the splitting to use.

The documentation for this struct was generated from the following file:
Generated on Mon Sep 26 10:55:21 2005 for MDX by  doxygen 1.4.4