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autogrid.h
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/*
$Id: autogrid.h,v 1.25 2018/11/12 20:05:38 mp Exp $
AutoGrid
Copyright (C) 2009 The Scripps Research Institute. All rights reserved.
AutoGrid 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.
*/
#include "autocomm.h"
#include "gpftoken.h"
/******************************************************************************/
/* Name: autogrid.h */
/* Function: Header file for Autogrid. */
/*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */
/*----------------------------------------------------------------------------*/
/* Authors: Garrett Matthew Morris, David S. Goodsell */
/* */
/* The Scripps Research Institute */
/* Department of Molecular Biology, MB5 */
/* 10666 North Torrey Pines Road */
/* La Jolla, CA 92037. */
/* */
/* e-mail: [email protected] */
/* [email protected] */
/* */
/* Date: 02/06/95 6-FEB-1995 */
/*----------------------------------------------------------------------------*/
/* Inputs: None. */
/* Returns: Parameters, Macro substitutions, Prototyped functions. */
/* Globals: (see 'autoglobal.h') */
/*----------------------------------------------------------------------------*/
/* Modification Record */
/* Date Inits Comments */
/* 04/01/93 GMM Created for use in makefile. */
/******************************************************************************/
//#define MAX_DIST 16384 /* Maximum distance in 100ths of an Angstrom. */
/* = 163.84 Angstroms */
#define AG_MAX_ATOMS 100000 /* Maximum number of atoms in macromolecule. */
#define AG_MAX_NBONDS 4 /* Maximum number of bonds per atom. 16 in AutoDock */
/* AutoGrid needs fewer because (currently 2018-11) this
* is used to count only HD hydrogens bonded to heavy atoms
*/
#define ORDERED 0
#define CYLINDRICAL 1
#define SPHERICAL 2
#define PRECISION 0.0001 /* fabs(Energies) less than this will be written as '0.' */
/*----------------------------------------------------------------------------*/
/* Macros, */
/*----------------------------------------------------------------------------*/
#define sq(a) ( (a) * (a) )
/* #define hypotenuse(x,y,z) ( sqrt( (x)*(x) + (y)*(y) + (z)*(z) ) ) */
#define sq_hyp(x,y,z) ( (x)*(x) + (y)*(y) + (z)*(z) )
// we do not want to have a redefinition of the following macro max,min (_WIN32)
#ifdef min
#undef min
#endif
#ifdef max
#undef max
#endif
#define max(x,y) ( ((x) > (y)) ? (x) : (y) )
#define min(x,y) ( ((x) < (y)) ? (x) : (y) )
#define angstrom(i) ( ( (double) (i) ) * INV_A_DIV )
#define lookup(r) ( (int) ( (r) * A_DIV ) )
/*----------------------------------------------------------------------------*/
/* Prototypes, */
/*----------------------------------------------------------------------------*/
#include "prototypes.h"
#define NUM_RECEPTOR_TYPES 20 /*??? IS THIS REASONABLE???*/
#define MAX_LEN_AUTOGRID_TYPE 7
/* added for port to BOINC 11/17/2004 */
FILE *ad_fopen(const char *path, const char *mode, FILE *logFile);
/*----------------------------------------------------------------------------*/
/* transplants from main */
/*----------------------------------------------------------------------------*/
// print_error() is used with error_level where:
// error_level = one of the following:
// FATAL_ERROR causes printing "Unsuccessful Completion" and exit(EXIT_FAILURE) (POSIX)
#define FATAL_ERROR (-2)
#define AG_ERROR (-1)
#define WARNING 0
#define INFORMATION 1
#define SUGGESTION 2
void print_error( FILE *fileptr, int error_level, char *message);
/*----------------------------------------------------------------------------*/
/* EOF. */
/*----------------------------------------------------------------------------*/