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autoglobal.h
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/*
$Id: autoglobal.h,v 1.12 2007/04/27 06:01:47 garrett Exp $
AutoDock
Copyright (C) 1989-2007, Garrett M. Morris, David S. Goodsell, Ruth Huey, Arthur J. Olson,
All Rights Reserved.
AutoDock is a Trade Mark of The Scripps Research Institute.
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License
as published by the Free Software Foundation; either version 2
of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
*/
#ifndef _AUTOGLOBAL
#define _AUTOGLOBAL
#include <sys/types.h>
#include <string.h>
#include <stdio.h>
#include "structs.h"
/******************************************************************************/
/* Name: autoglobal.h */
/* Function: Global variables for Autodock modules. */
/* Copyright: (C) TSRI */
/*----------------------------------------------------------------------------*/
/* Author: Garrett M. Morris */
/* */
/* e-mail: [email protected] */
/* */
/* The Scripps Research Institute */
/* Department of Molecular Biology, MB5 */
/* 10666 North Torrey Pines Road */
/* La Jolla, CA 92037. */
/* */
/* Date: 03/18/93 */
/*----------------------------------------------------------------------------*/
/* Inputs: None. */
/* Returns: Nothing. */
/* Globals: programname, AutoGridHelp, AutoDockHelp, command_mode, */
/* command_in_fp, command_out_fp, GPF, logFile. */
/*----------------------------------------------------------------------------*/
/* Modification Record */
/* Date Inits Comments */
/* 03/18/93 GMM Created. */
/******************************************************************************/
/*----------------------------------------------------------------------------*/
/* Globals, */
/*----------------------------------------------------------------------------*/
char *programname;
char AutoDockHelp[] = " -p parameter_filename\n -l log_filename\n -o (Use old PDBQ format, charge q in columns 55-61)\n -k (Keep original residue numbers)\n -i (Ignore header-checking)\n -t (Parse the PDBQ file to check torsions, then stop.)\n -c < command_file (Command mode, by file)\n -c | control_program (Command mode, by control_program)\n\n";
char AutoGridHelp[] = "-p parameter_filename\n-l log_filename\n-o (old PDBQ format)\n-d (increment debug level)\n-u (display this message)\n";
char dock_param_fn[MAX_CHARS];
char grid_param_fn[MAX_CHARS];
int command_mode = FALSE;
int debug = 0;
int ElecMap = 0;
int DesolvMap = 0;
int ignore_errors = FALSE;
int keepresnum = 1;
int parse_tors_mode = FALSE;
int true_ligand_atoms = 0;
int write_stateFile = FALSE;
int n_threads = 1;
// For energy breakdown of non-bonded interactions
int Nnb_array[3] = {0}; // number of nonbonds in the ligand, intermolecular and receptor groups
Real idct = 1.0;
// For energy breakdown of non-bonded interactions
Real nb_group_energy[3] = {0.0}; // total energy of each nonbond group (intra-ligand, inter, and intra-receptor)
FILE *command_in_fp;
FILE *command_out_fp;
FILE *parFile;
FILE *GPF;
FILE *logFile;
FILE *stateFile;
Linear_FE_Model AD3;
Linear_FE_Model AD4_wrt_3;
Linear_FE_Model AD4;
#endif /*_AUTOGLOBAL*/
/* EOF */