autocomm.h-old

c++编写的并行拉马克遗传算法的程序。实现分析对接程序

/* autocomm.h */

#ifndef _AUTOCOMM
#define _AUTOCOMM

#include <sys/types.h>
#include <time.h>

/*******************************************************************************
**      Name: autocomm.h                                                      **
**  Function: Defines Constants, common to both AUTOGRID & AUTODOCK...        **
** Copyright: (C) Garrett Matthew Morris, TSRI                                **
**----------------------------------------------------------------------------**
**    Author: Garrett Matthew Morris, The Scripps Research Institute          **
**      Date: 02/28/1995                                                      **
**----------------------------------------------------------------------------**
**    Inputs: none                                                            **
**   Returns: nothing                                                         **
**   Globals: all defines                                                     **
**----------------------------------------------------------------------------**
** Modification Record                                                        **
** Date     Inits   Comments                                                  **
** 02/28/95 GMM     This header was added.                                    **
*******************************************************************************/

#ifndef COMMON_STUFF
#define COMMON_STUFF

/*
** Constants,
*/

#define FALSE        0      /* Logical constant                               */
#define TRUE         1      /* Logical constant                               */

#define PI	     3.14159265358979323846   /* Mathematical constant, pi    */
#define TWOPI	     6.28318530717958647692

#define X            0      /* x-coordinate                                   */
#define Y            1      /* y-coordinate                                   */
#define Z            2      /* z-coordinate                                   */
#define SPACE        3      /* Dimensions of Cartesian Space                  */

#define APPROX_ZERO  1.0E-6 /* To avoid division-by-zero errors...            */
#define BIG          1.0E12 /* Very large constant                            */
#define MAX_CHARS    32     /* Number of characters in atom data & filenames  */
#define LINE_LEN     128    /* Line length in characters                      */
#define MAX_GRID_PTS 128    /* Maximum number of grid points in 1 dimension   */
#define	EINTCLAMP    100000. /* Clamp pairwise internal energies (kcal/mol )  */
#define MAX_MAPS     8      /* Maximum number of energy maps                  */
#define ATOM_MAPS    6      /* Number of atomic affinity grids                */
                            /* 0,1,2,... are for atomic interactions          */
                            /* last is for electrostatics                     */
#define VECLENMAX    16     /* For AVS fld files...                           */

#define UnderLine "________________________________________________________________________________\n\n"

/*
** Common Macros...
*/

#define pr              (void)fprintf
#define pr_2x           print_2x
#define prStr           (void)sprintf
#define flushLog        (void)fflush( logFile )

#define dist(x1,y1,z1,x2,y2,z2,r) _dx=((x2)-(x1));_dy=((y2)-(y1));_dz=((z2)-(z1));r=sqrt(_dx*_dx + _dy*_dy + _dz*_dz)

/*
** New types...
*/

typedef char Boole;


typedef struct AtomDesc {

	float crd[SPACE];
	float q;
	int   type;

	} AtomDesc;


/*
** Note the following differing definitions of "times" and "time":-
**
** Arch. times()				time()
** ----- ----------------------------------	--------------------------
** Sun	 clock_t times(struct tms *buffer);	time_t time(time_t *tloc);
** SGI	 clock_t times(struct tms *buffer);	time_t time(time_t *tloc);
** HP	 clock_t times(struct tms *buffer);	time_t time(time_t *tloc);
** Alpha time_t  times(struct tms *buffer);	time_t time(time_t *tloc);
** ----- ----------------------------------	--------------------------
**	 Clock					time_t
**
** Arch	 srand48()												localtime()
** ----- -------------------------------									-----------------------------------------------
** Sun	 void srand48(long seedval);										struct tm *localtime(const time_t *clock);
** SGI	 void srand48 (long seedval);										struct tm *localtime(const time_t *clock);
** HP	 void srand48(long int seedval);									struct tm *localtime(const time_t *timer);
** Alpha void srand48 (long seed_val);										struct tm *localtime(const time_t *timer );
**
** timesys and timesyshms used to use Clock, should use time_t
**
*/

#ifdef __alpha
#define Clock time_t
#else
#define Clock clock_t
#endif /* #ifdef __alpha */


#endif

#endif /*_AUTOCOMM*/

/*
** EOF
*/