4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-2001
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
16 * This program is free software; you can redistribute it and/or
17 * modify it under the terms of the GNU General Public License
18 * as published by the Free Software Foundation; either version 2
19 * of the License, or (at your option) any later version.
21 * If you want to redistribute modifications, please consider that
22 * scientific software is very special. Version control is crucial -
23 * bugs must be traceable. We will be happy to consider code for
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26 * files - if they are missing, get the official version at www.gromacs.org.
28 * To help us fund GROMACS development, we humbly ask that you cite
29 * the papers on the package - you can find them in the top README file.
31 * Do check out http://www.gromacs.org , or mail us at gromacs@gromacs.org .
34 * GRoups of Organic Molecules in ACtion for Science
40 static char *SRCID_grompp_h = "$Id$";
43 static char *SRCID_grompp_h = "$Id$";
46 #ident "@(#) grompp.h 1.37 2/2/97"
47 #endif /* HAVE_IDENT */
55 atom_id a[MAXATOMLIST]; /* The atom list (eg. bonds: particle */
56 /* i = a[0] (AI), j = a[1] (AJ)) */
57 real c[MAXFORCEPARAM]; /* Force parameters (eg. b0 = c[0]) */
58 char s[MAXSLEN]; /* A string (instead of parameters), *
59 * read from the .rtp file in pdb2gmx */
63 int nr; /* The number of bonds in this record */
64 t_param *param; /* Array of parameters (dim: nr) */
68 int nr; /* The number of exclusions */
69 atom_id *e; /* The excluded atoms */
74 int nrexcl; /* Number of exclusions per atom */
75 bool excl_set; /* Have exclusions been generated? */
76 bool bProcessed; /* Has the mol been processed */
77 t_atoms atoms; /* Atoms */
78 t_block cgs; /* Charge groups */
79 t_block mols; /* Molecules */
80 t_params plist[F_NRE]; /* Parameters in old style */
84 int nr; /* The number of atomtypes */
85 t_atom *atom; /* Array of atoms */
86 char ***atomname; /* Names of the atomtypes */
87 t_param *nb; /* Nonbonded force default params */
114 d_position_restraints,
116 d_angle_restraints_z,
117 d_distance_restraints,
123 static char *ds[d_maxdir+1] = {
147 "position_restraints",
149 "angle_restraints_z",
150 "distance_restraints",
154 extern void convert_harmonics(int nrmols,t_molinfo mols[],t_atomtype *atype);
156 #endif /* _grompp_h */