dock.h

来自「最经典的分子对结软件」· C头文件 代码 · 共 78 行

/*                                                                    */
/*                        Copyright UCSF, 1997                        */
/*                                                                    */

/*
Written by Todd Ewing
3/96
*/
/*
* General Parameters
*/

typedef struct parallel_struct
{
  int flag;			/* Flag for parallel processing option */
  int server;			/* Flag for server behavior */
  STRING20 server_name;		/* Name of the server job */
  int client_total;		/* Number of clients jobs */
  STRING20 *client_name;	/* Names of the client jobs */

} PARALLEL;

typedef struct dock_struct
{
  int multiple_conforms;	/* Flag to consider multiple conformations */
  int anchor_total;		/* Number of anchors tried */
  int conform_total;		/* Number of anchor conformations */
  int conform_subtotal;		/* Number of conformations per anchor */
  int rank_anchors;		/* Flag to rank anchor orients */
  int rank_anchor_total;	/* Number of anchor orients to rank */

  int multiple_orients;		/* Flag for multiple ligand orientations */
  int orient_total;		/* Number of ligand orientations */
  int orient_subtotal;		/* Number of ligand orientations per conform */
  int score_total;		/* Number of orientations scored */
  int score_subtotal;		/* Number of orientations scored per conform */
  int write_orients;		/* Flag to write multiple ligand orientations */
  int rank_orients;		/* Flag to rank orientations */
  int rank_orient_total;	/* Number of orientations to rank */

  int multiple_ligands;		/* Flag to process a database of ligands */
  int initial_skip;		/* Number of molecules to skip initially */
  int interval_skip;		/* Number of molecules to skip for each read */
  int max_ligands;		/* Maximum number of ligands to process */
  int max_heavies;		/* Maximum number of heavy atoms*/
  int min_heavies;		/* Minimum number of heavy atoms*/
  int rank_ligands;		/* Flag to rank ligands */
  int rank_ligand_total;	/* Number of ligands to rank */

  int restart;			/* Flag to restart a job */
  int restart_interval;		/* Frequency of saving restart info */

  int performance_flag;		/* Flag to monitor performance */
  float total_time;		/* Time in entire calculation */
  float other_time;		/* Time spent in io routines */
  float read_time;		/* Time spent in io routines */
  float screen_time;		/* Time spent in screening routines */
  float conform_time;		/* Time spent in conformation routines */
  float periph_time;		/* Time spent in peripheral search routines */
  float orient_time;		/* Time spent in orientation routines */
  float score_time;		/* Time spent in scoring routines */

  FILE_NAME ligand_file_name;	/* File containing ligand(s) */
  FILE_NAME receptor_file_name;	/* File containing receptor */
  FILE_NAME dump_file_name;	/* File by user to cause info dump */
  FILE_NAME quit_file_name;	/* File by user to cause program quit */
  FILE_NAME info_file_name;	/* File containing current run info */
  FILE_NAME restart_file_name;	/* File where restart info written */

  FILE *ligand_file;		/* File pointer for ligand(s) */

  PARALLEL parallel;		/* Parallel job information */

} DOCK;

float elapsed_time (float *reset_value);