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36 #ifndef _gpp_atomtype_h
37 #define _gpp_atomtype_h
40 #include "visibility.h"
49 typedef struct gpp_atomtype *gpp_atomtype_t;
51 GMX_LIBGMXPREPROCESS_EXPORT
52 int get_atomtype_type(const char *str,gpp_atomtype_t at);
53 /* Return atomtype corresponding to case-insensitive str
54 or NOTSET if not found */
56 GMX_LIBGMXPREPROCESS_EXPORT
57 int get_atomtype_ntypes(gpp_atomtype_t at);
58 /* Return number of atomtypes */
60 GMX_LIBGMXPREPROCESS_EXPORT
61 char *get_atomtype_name(int nt,gpp_atomtype_t at);
62 /* Return name corresponding to atomtype nt, or NULL if not found */
64 real get_atomtype_massA(int nt,gpp_atomtype_t at);
65 real get_atomtype_massB(int nt,gpp_atomtype_t at);
66 real get_atomtype_qA(int nt,gpp_atomtype_t at);
67 real get_atomtype_qB(int nt,gpp_atomtype_t at);
68 GMX_LIBGMXPREPROCESS_EXPORT
69 real get_atomtype_radius(int nt,gpp_atomtype_t at);
70 GMX_LIBGMXPREPROCESS_EXPORT
71 real get_atomtype_vol(int nt,gpp_atomtype_t at);
72 GMX_LIBGMXPREPROCESS_EXPORT
73 real get_atomtype_surftens(int nt,gpp_atomtype_t at);
74 GMX_LIBGMXPREPROCESS_EXPORT
75 real get_atomtype_gb_radius(int nt,gpp_atomtype_t at);
76 GMX_LIBGMXPREPROCESS_EXPORT
77 real get_atomtype_S_hct(int nt,gpp_atomtype_t at);
78 int get_atomtype_ptype(int nt,gpp_atomtype_t at);
79 int get_atomtype_batype(int nt,gpp_atomtype_t at);
80 GMX_LIBGMXPREPROCESS_EXPORT
81 int get_atomtype_atomnumber(int nt,gpp_atomtype_t at);
83 /* Return the above variable for atomtype nt, or NOTSET if not found */
85 real get_atomtype_nbparam(int nt,int param,gpp_atomtype_t at);
86 /* Similar to the previous but returns the paramth parameter or NOTSET */
88 GMX_LIBGMXPREPROCESS_EXPORT
89 gpp_atomtype_t init_atomtype(void);
90 /* Return a new atomtype structure */
92 void done_atomtype(gpp_atomtype_t at);
93 /* Free the memory in the structure */
95 int set_atomtype(int nt,gpp_atomtype_t at,t_symtab *tab,
96 t_atom *a,const char *name,t_param *nb,
98 real radius,real vol,real surftens,int atomnumber,
99 real gb_radius, real S_hct);
100 /* Set the values of an existing atom type nt. Returns nt on success or
104 set_atomtype_gbparam(gpp_atomtype_t at, int i,
105 real radius,real vol,real surftens,
106 real gb_radius, real S_hct);
108 int add_atomtype(gpp_atomtype_t at,t_symtab *tab,
109 t_atom *a,const char *name,t_param *nb,
111 real radius,real vol,real surftens,real atomnumber,
112 real gb_radius, real S_hct);
113 /* Add a complete new atom type to an existing atomtype structure. Returns
114 the number of the atom type. */
116 void print_at (FILE * out, gpp_atomtype_t at);
117 /* Print an atomtype record to a text file */
119 GMX_LIBGMXPREPROCESS_EXPORT
120 void renum_atype(t_params plist[],gmx_mtop_t *mtop,
122 gpp_atomtype_t at,gmx_bool bVerbose);
124 GMX_LIBGMXPREPROCESS_EXPORT
125 void copy_atomtype_atomtypes(gpp_atomtype_t atype,t_atomtypes *atypes);
126 /* Copy from one structure to another */
132 #endif /* _gpp_atomtype_h */