autosphere.h

来自「最经典的分子对结软件」· C头文件 代码 · 共 82 行

/* 
   Header file for the thinspheres program.

   Created: 11-8-99
   Author: Scott Pegg, U.C.S.F. Dept. of Pharmaceutical Chemistry
*/



/*************************************
** mark, Debug Flags for thinspheres
*************************************/

#define  MONITOR             DB_STRUCT[1]
#define  DB_READ             DB_STRUCT[2]
#define  DB_READ_SPH         DB_STRUCT[3]
#define  DB_GREEDY           DB_STRUCT[4]
#define  DB_LEN              DB_STRUCT[5]
#define  DB_READ_MOL         DB_STRUCT[6]
#define  DB_WRITE            DB_STRUCT[7]
#define  DB_TSP_SURF         DB_STRUCT[8]
#define  DB_TSP_SURF_L       DB_STRUCT[9]
#define  DB_SET_LAB          DB_STRUCT[10]
#define  DB_IS_HEAVY         DB_STRUCT[11]
#define  DB_ENCLOSED         DB_STRUCT[12]
#define  DB_RES              DB_STRUCT[14]
#define  DB_RES_L            DB_STRUCT[15]
#define  DB_SPH_G            DB_STRUCT[16]
#define  DB_TEST             DB_STRUCT[17]
#define  DB_LIG              DB_STRUCT[18]



/* 
   A structure to hold the basic info in the program. I probably don't need
   to do this, but it should help make future changes a bit more painless.
*/

typedef struct ts_info {

  float    filt_cut;                /* cutoff distance between sphere centers. */
  float    surf_cut;                /* cutoff distance of sphere from surface atom. */
  float    res_cut;                 /* cutoff distance of sphere from residue. */
  int      residue;                 /* Filter by distance to protein residue. */
  int      res_num;                 /* Number of residue. */
  int      sphere;                  /* are we using a sphere? */
  float    sph_x;                   /* coordinates of sphere center */
  float    sph_y;
  float    sph_z;
  float    radius;                  /* sphere radius */
  int      box;                     /* are we using a box? */
  float    size_x;                  /* dimensions of box */
  float    size_y;                  /* (use sphere center coordinates for center of box)*/
  float    size_z;
  char     lig_sph_file[101];       /* name of ligand file to make spheres of. */
  char     sph_input[101];          /* name of sphere input file */
  char     sph_output[101];         /* sphere format output filename */
  int      receptor_file;           /* read a pdb file? */
  char     receptor_filename[81];   /* pdb file name */

} TS_INFO;


/* 
   A doubly linked list structure to hold the spheres. I could actually do
   everything just as fast with a singly linked list, but if I ever come up
   with something more complex than the simple greedy algorithm to choose the
   spheres, I'll probably want the extra connectivity.
*/

typedef struct sphere {

  float x;             /* sphere coordinates */
  float y;
  float z;
  float radius;        /* sphere radius (this is read in, but not used)*/
  int visited;         /* has sphere been looked at? */
  struct sphere *prev; /* point to previous sphere in list */
  struct sphere *next; /* pointer to next sphere in list */

} SPHERE;