fdomain.h File Reference

Force domain cell container. More...

#include "mdapi/mdtypes.h"

Go to the source code of this file.

Classes
struct	ForceDomain_t
	Used to define domain and boundary conditions of the molecular system. More...
Typedefs
typedef ForceDomain_t	ForceDomain
	Used to define domain and boundary conditions of the molecular system.
Functions
ForceDomain *	force_domain_create (void)
	Constructor.
void	force_domain_destroy (ForceDomain *)
	Destructor.
int	force_domain_initialize (ForceDomain *)
	Alternative constructor.
void	force_domain_cleanup (ForceDomain *)
	Alternative destructor.

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Detailed Description

Force domain cell container.

Author:

David J. Hardy

Date:

2005

The ForceDomain_t container class specifies the domain and boundary conditions of the molecular system. It is separated from the ForceParam_t container class because, unlike ForceParam_t, it might change dynamically depending on the simulation method.

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Typedef Documentation

typedef struct ForceDomain_t ForceDomain

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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Function Documentation

void force_domain_cleanup (  ForceDomain *   )

Alternative destructor. Use this to destroy a preallocated ForceDomain_t object. Resets the memory of the object.

ForceDomain* force_domain_create (  void   )

Constructor. Creates dynamically allocated ForceDomain_t container object used to configure the Force_t class. The memory is cleared, which implies a nonperiodic system centered at the origin, by default. Returns: Pointer to ForceDomain_t object or NULL if memory allocation fails.

void force_domain_destroy (  ForceDomain *   )

Destructor. Clears memory and destroys the dynamically allocated ForceDomain_t object. Call when finished using ForceDomain_t object.

int force_domain_initialize (  ForceDomain *   )

Alternative constructor. Use this to construct a preallocated ForceDomain_t object. Clears the memory of the object. Returns: 0 for success (does not fail)

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