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/*
$Id: parameters.h,v 1.5 2010/10/22 16:19:55 rhuey 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.
*/
#ifndef _PARAMETERS_H
#define _PARAMETERS_H
/* ______________________________________________________________________________
** Parameter Dictionary */
#define MAX_NUM_AUTOGRID_TYPES 100
#define MAX_LEN_AUTOGRID_TYPE 7
enum hbond_type
{ NON, DS, D1, AS, A1, A2 }; /* hbonding character: */
typedef struct parameter_entry
{ // was "parm_info" in earlier AutoGrid 4 code
char autogrid_type[MAX_LEN_AUTOGRID_TYPE + 1]; /* autogrid_type is based on babel_types assigned by PyBabel */
double Rij; /* Lennard-Jones equilibrium separation */
double epsij; /* Lennard-Jones energy well-depth */
double xs_radius; /* AutoDock vina xs_vdw_radius */
double vol; /* solvation volume */
double solpar; /* solvation parameter */
hbond_type hbond; /* hbonding character:
NON: none,
DS: spherical donor
D1: directional donor
AS: spherical acceptor
A1: acceptor of 1 directional hbond
A2: acceptor of 2 directional hbonds */
double Rij_hb; /* 12-10 Lennard-Jones equilibrium separation */
double epsij_hb; /* 12-10 Lennard-Jones energy well-depth */
int rec_index; /* used to set up receptor atom_types */
int map_index; /* used to set up map atom_types */
int bond_index; /* used to set up bonds; corresponds to the enum in mdist.h */
} ParameterEntry;
#endif
/* EOF */
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