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38 #ifndef GMX_GMXPREPROCESS_GROMPP_IMPL_H
39 #define GMX_GMXPREPROCESS_GROMPP_IMPL_H
41 #include "gromacs/legacyheaders/typedefs.h"
46 gmx_bool bSet; /* Has this combination been set */
47 real c[4]; /* The non-bonded parameters */
49 /* The t_nbparam struct is used to temporary store the explicit
50 * non-bonded parameter combinations, which will be copied to t_params.
54 * With the macros below you don't
55 * have to use an index if you don't wan't to. You can eg. use
56 * param.C0 instead of param.c[0].
57 * In a similar fashion, you can use param.AI instead of
60 * For C++ those should be replaced with member functions.
74 atom_id a[MAXATOMLIST]; /* The atom list (eg. bonds: particle */
75 /* i = a[0] (AI), j = a[1] (AJ)) */
76 real c[MAXFORCEPARAM]; /* Force parameters (eg. b0 = c[0]) */
77 char s[MAXSLEN]; /* A string (instead of parameters), *
78 * read from the .rtp file in pdb2gmx */
82 int nr; /* The number of bonds in this record */
83 int maxnr; /* The amount of elements in the array */
84 t_param *param; /* Array of parameters (dim: nr) */
86 /* CMAP tmp data, there are probably better places for this */
87 int grid_spacing; /* Cmap grid spacing */
88 int nc; /* Number of cmap angles */
90 real *cmap; /* Temporary storage of the raw cmap grid data */
91 int ncmap; /* Number of allocated elements in cmap grid*/
93 int *cmap_types; /* Store the five atomtypes followed by a number that identifies the type */
94 int nct; /* Number of allocated elements in cmap_types */
99 int nr; /* The number of exclusions */
100 atom_id *e; /* The excluded atoms */
105 int nrexcl; /* Number of exclusions per atom */
106 gmx_bool excl_set; /* Have exclusions been generated? */
107 gmx_bool bProcessed; /* Has the mol been processed */
108 t_atoms atoms; /* Atoms */
109 t_block cgs; /* Charge groups */
110 t_block mols; /* Molecules */
111 t_blocka excls; /* Exclusions */
112 t_params plist[F_NRE]; /* Parameters in old style */
120 gmx_bool is_int(double x);
121 /* Returns TRUE when x is integer */
123 /* Must correspond to strings in topdirs.c */
133 d_implicit_genborn_params,
134 d_implicit_surface_params,
151 d_water_polarization,
152 d_thole_polarization,
155 d_position_restraints,
157 d_angle_restraints_z,
158 d_distance_restraints,
159 d_orientation_restraints,
160 d_dihedral_restraints,
162 d_intermolecular_interactions,