structs.h

c++编写的并行拉马克遗传算法的程序。实现分析对接程序

/* structs.h */
#ifndef _STRUCTS_H
#define _STRUCTS_H

#include "constants.h"

/******************************************************************************
 *      Name: structs.h                                                       *
 *  Function: Defines structures used in Molecular Applications.              *
 * Copyright: (C) Garrett Matthew Morris, TSRI                                *
 *----------------------------------------------------------------------------*
 *    Author: Garrett Matthew Morris, The Scripps Research Institute          *
 *      Date: SEP/07/1995                                                     *
 *----------------------------------------------------------------------------*
 *    Inputs: none                                                            *
 *   Returns: nothing                                                         *
 *   Globals: none                                                            *
 *----------------------------------------------------------------------------*
 * Modification Record                                                        *
 * Date     Inits   Comments                                                  *
 * 02/28/95 GMM     This header added                                         *
 ******************************************************************************/

/*____________________________________________________________________________*/

#ifdef USE_INT_AS_LONG
    typedef int  FourByteLong;
    typedef unsigned int UnsignedFourByteLong;
#else
    typedef long FourByteLong;
    typedef unsigned long UnsignedFourByteLong;
#endif

/*____________________________________________________________________________*/

typedef struct coord {
	double	x;		/* Cartesian x-coordinate */
	double	y;		/* Cartesian y-coordinate */
	double	z;		/* Cartesian z-coordinate */
} Coord;

/*____________________________________________________________________________*/

typedef struct quat {
	double	nx;		/* unit vector's x-component */
	double	ny;		/* unit vector's y-component */
	double	nz;		/* unit vector's z-component */
	double	ang;		/* angle of rotation about unit-vector */
	double	x;		/* quaternion's x-component */
	double	y;		/* quaternion's y-component */
	double	z;		/* quaternion's z-component */
	double	w;		/* quaternion's w-component */
	double	qmag;		/* quaternion's 4-D magnitude */
} Quat;

/*____________________________________________________________________________*/

typedef struct state {
	Coord	T;		/* coordinates of center of molecule */
	Quat	Q;		/* rigid-body orientation */
	double	tor[MAX_TORS];	/* torsion angles in radians */
	int	ntor;		/* number of torsions in molecule */
} State;

/*____________________________________________________________________________*/

typedef struct molecule {
	float	crdpdb[MAX_ATOMS][SPACE];	/* original coordinates of atoms */
	float	crd[MAX_ATOMS][SPACE];		/* current coordinates of atoms */
	char    atomstr[MAX_ATOMS][MAX_CHARS];	/* strings describing atoms, from PDB file, cols,1-30.*/
	int	natom;				/* number of atoms in molecule */
	float	vt[MAX_TORS][SPACE];		/* vectors  of torsions */
	int	tlist[MAX_TORS][MAX_ATOMS];	/* torsion list of movable atoms */
	State	S;				/* state of molecule */
} Molecule;

/*____________________________________________________________________________*/

typedef struct rotamer {
	double	tor[MAX_TORS_IN_ROTAMER];	/* torsion angles in radians */
	int	ntor;		/* number of torsions */
} Rotamer;

/*____________________________________________________________________________*/

typedef struct atom {
    Coord	pt;		/* transformed point */
    Coord	pt0;		/* untransformed point, original PDB coords */
    double	q;		/* partial atomic charge */
    Boole	Bq;		/* TRUE if the atom has a charge */
    int 	type;		/* atom type */
    Boole	isH;		/* TRUE if atom is a hydrogen */
    int 	id;		/* serial ID */
    char	name[ 5 ];	/* PDB atom name; formerly "pdbaname" */
    char	str[MAX_CHARS];	/* PDB atom string; formerly "atomstuff" */
    int 	nnb;		/* number of non-bonds for this atom */
} Atom;
/*____________________________________________________________________________*/

typedef struct bond {
    Atom	*atom1;
    Atom	*atom2;
    double	bondLength;
    Coord 	bondVector;
} Bond;
/*____________________________________________________________________________*/

typedef struct pair_id {
    Atom  	*atom1;		/* pointer to one atom in pair */
    Atom  	*atom2;		/* pointer to other atom */
} PairID;
/*____________________________________________________________________________*/

typedef struct dist_constraint {
    PairID	bond;		/* two atoms defining distance constraint */
    double	length;		/* current bond length */
    double	lower;		/* lower bound on distance */
    double	upper;		/* upper bound on distance */
} DisCon;

/*____________________________________________________________________________*/

typedef struct torsion {
    PairID	rotbnd;		/* atom serial-IDs of rotatable bond */
    int 	nmoved;		/* number of atoms moved by this */
    int 	IDmove[MAX_ATOMS];  /* atom serial-IDs of atoms moved by this */
    Coord	vt;		/* bond-vector of rotatable bond */
} Torsion;
/*______________________________________________________________________________
** Molecular fragments, side-chains, even entire ligands */

typedef struct group {
	int	natom;			/* Number of atoms in fragment */
	Atom	atm[MAX_ATOMS];		/* Atom data */
	int	ntor;			/* Number of torsions in fragment */
	Torsion	tors[MAX_TORS];		/* Torsion data */
	int	nnb;			/* Number of non-bonds in fragment */
	PairID	nbs[MAX_NONBONDS];	/* Non-bond data */
	Boole   B_constrain;		/* TRUE if any distance constraints */
	DisCon  distcon;		/* Distance constraint data */
	char    pdbqfilnam[MAX_CHARS];	/* PDBQ filename holding these data */
} Group;

#endif
/* EOF */