neigh.h

一个很好的分子动力学程序

#ifndef __NEIGH_H
#define __NEIGH_H

/*
************************************************************************
Includes
************************************************************************
*/
#include "particle.h"




/*
************************************************************************
Defines
************************************************************************
*/

/*  Define BOOLEAN constants  */
#define BOOLEAN int
#define FALSE 0
#define TRUE  1


/*  Define direction constants  */
#define X 0
#define Y 1
#define Z 2
#define NDIR 3


/*  Define float data type  */
#define FLOAT   double
#define BYTE    unsigned char
#define WORD    unsigned int


/*
************************************************************************
Function Prototypes
************************************************************************
*/
void CalcNeighborPerAtom
(
double   (*Coord)[NDIR],
SEL_T    *Select,
int      NumCoord,
BOOLEAN  UseSelect,
double   MinRadius,
double   MaxRadius,
double   Box[NDIR],
BOOLEAN  Repeat[NDIR],
BOOLEAN  CalcUniquePairs,
void     (*CallBackFunction) (WORD, WORD *, double *, WORD)
);


#endif