ForceDomain_t Struct Reference

Used to define domain and boundary conditions of the molecular system. More...

#include <fdomain.h>

List of all members.

Public Attributes
MD_Dvec	v1
MD_Dvec	v2
MD_Dvec	v3
MD_Dvec	center

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Detailed Description

Used to define domain and boundary conditions of the molecular system.

User sets the internal fields of this class in order to specify the domain and boundary conditions. This needs to be done for initialization of Force_t class.

Domains can be fully periodic, nonperiodic, or semi-periodic. The first three vectors specify the side lengths and orientation of a parallelepiped. The ForceDomain_t::center vector provides the center of this parallelepiped. Set a vector to zero in order to indicate a nonperiodic boundary along that "dimension."

The length of any nonzero vector must be at least as long as the ForceParam_t::cutoff distance, and the parallelepiped defined must have opposite sides that are at least as far apart as the ForceParam_t::cutoff distance.

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Member Data Documentation

MD_Dvec ForceDomain_t::center

Center of cell.

MD_Dvec ForceDomain_t::v1

Domain cell along v1 direction.

MD_Dvec ForceDomain_t::v2

Domain cell along v2 direction.

MD_Dvec ForceDomain_t::v3

Domain cell along v3 direction.

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

• force/fdomain.h

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