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49 gmx_bool bSet; /* Has this combination been set */
50 real c[4]; /* The non-bonded parameters */
52 /* The t_nbparam struct is used to temporary store the explicit
53 * non-bonded parameter combinations, which will be copied to t_params.
57 atom_id a[MAXATOMLIST]; /* The atom list (eg. bonds: particle */
58 /* i = a[0] (AI), j = a[1] (AJ)) */
59 real c[MAXFORCEPARAM]; /* Force parameters (eg. b0 = c[0]) */
60 char s[MAXSLEN]; /* A string (instead of parameters), *
61 * read from the .rtp file in pdb2gmx */
65 int nr; /* The number of bonds in this record */
66 int maxnr; /* The amount of elements in the array */
67 t_param *param; /* Array of parameters (dim: nr) */
69 /* CMAP tmp data, there are probably better places for this */
70 int grid_spacing; /* Cmap grid spacing */
71 int nc; /* Number of cmap angles */
73 real *cmap; /* Temporary storage of the raw cmap grid data */
74 int ncmap; /* Number of allocated elements in cmap grid*/
76 int *cmap_types; /* Store the five atomtypes followed by a number that identifies the type */
77 int nct; /* Number of allocated elements in cmap_types */
82 int nr; /* The number of exclusions */
83 atom_id *e; /* The excluded atoms */
88 int nrexcl; /* Number of exclusions per atom */
89 gmx_bool excl_set; /* Have exclusions been generated? */
90 gmx_bool bProcessed; /* Has the mol been processed */
91 t_atoms atoms; /* Atoms */
92 t_block cgs; /* Charge groups */
93 t_block mols; /* Molecules */
94 t_blocka excls; /* Exclusions */
95 t_params plist[F_NRE]; /* Parameters in old style */
103 gmx_bool is_int(double x);
104 /* Returns TRUE when x is integer */
115 d_implicit_genborn_params,
116 d_implicit_surface_params,
133 d_water_polarization,
134 d_thole_polarization,
137 d_position_restraints,
139 d_angle_restraints_z,
140 d_distance_restraints,
141 d_orientation_restraints,
142 d_dihedral_restraints,
149 static const char *ds[d_maxdir+1] = {
158 "implicit_genborn_params",
159 "implicit_surface_params",
161 /* All the directives above can not appear after moleculetype */
177 "water_polarization",
178 "thole_polarization",
181 "position_restraints",
183 "angle_restraints_z",
184 "distance_restraints",
185 "orientation_restraints",
186 "dihedral_restraints",
195 #endif /* _grompp_h */