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38 #ifndef GMX_GMXPREPROCESS_GPP_ATOMTYPE_H
39 #define GMX_GMXPREPROCESS_GPP_ATOMTYPE_H
43 #include "gromacs/utility/arrayref.h"
44 #include "gromacs/utility/real.h"
51 struct InteractionTypeParameters;
54 int get_atomtype_type(const char *str, gpp_atomtype *at);
55 /* Return atomtype corresponding to case-insensitive str
56 or NOTSET if not found */
58 int get_atomtype_ntypes(gpp_atomtype *at);
59 /* Return number of atomtypes */
61 char *get_atomtype_name(int nt, gpp_atomtype *at);
62 /* Return name corresponding to atomtype nt, or NULL if not found */
64 real get_atomtype_massA(int nt, gpp_atomtype *at);
65 real get_atomtype_massB(int nt, gpp_atomtype *at);
66 real get_atomtype_qA(int nt, gpp_atomtype *at);
67 real get_atomtype_qB(int nt, gpp_atomtype *at);
68 int get_atomtype_ptype(int nt, gpp_atomtype *at);
69 int get_atomtype_batype(int nt, const gpp_atomtype* at);
70 int get_atomtype_atomnumber(int nt, gpp_atomtype *at);
72 /* Return the above variable for atomtype nt, or NOTSET if not found */
74 real get_atomtype_nbparam(int nt, int param, gpp_atomtype *at);
75 /* Similar to the previous but returns the paramth parameter or NOTSET */
77 gpp_atomtype *init_atomtype();
78 /* Return a new atomtype structure */
80 void done_atomtype(gpp_atomtype *at);
81 /* Free the memory in the structure */
83 int set_atomtype(int nt, gpp_atomtype *at, t_symtab *tab,
84 t_atom *a, const char *name, t_param *nb,
85 int bondatomtype, int atomnumber);
86 /* Set the values of an existing atom type nt. Returns nt on success or
89 int add_atomtype(gpp_atomtype *at, t_symtab *tab,
90 t_atom *a, const char *name, t_param *nb,
91 int bondatomtype, int atomnumber);
92 /* Add a complete new atom type to an existing atomtype structure. Returns
93 the number of the atom type. */
95 void print_at (FILE * out, gpp_atomtype *at);
96 /* Print an atomtype record to a text file */
98 void renum_atype(gmx::ArrayRef<InteractionTypeParameters> plist, gmx_mtop_t *mtop,
100 gpp_atomtype *at, bool bVerbose);
102 void copy_atomtype_atomtypes(gpp_atomtype *atype, t_atomtypes *atypes);
103 /* Copy from one structure to another */