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33 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
41 #include "gpp_atomtype.h"
43 #include "hackblock.h"
50 /* this *MUST* correspond to array in pdb2top.c */
52 ehisA, ehisB, ehisH, ehis1, ehisNR
54 extern const char *hh[ehisNR];
61 void choose_ff(const char *ffsel,
62 char *forcefield, int ff_maxlen,
63 char *ffdir, int ffdir_maxlen);
64 /* Find force fields in the current and libdirs and choose an ff.
65 * If ffsel!=NULL: search for ffsel.
66 * If ffsel==NULL: interactive selection.
69 void choose_watermodel(const char *wmsel, const char *ffdir,
71 /* Choose, possibly interactively, which water model to include,
72 * based on the wmsel command line option choice and watermodels.dat
76 void get_hackblocks_rtp(t_hackblock **hb, t_restp **restp,
77 int nrtp, t_restp rtp[],
78 int nres, t_resinfo *resinfo,
80 t_hackblock **ntdb, t_hackblock **ctdb,
82 /* Get the database entries for the nres residues in resinfo
83 * and store them in restp and hb.
86 void match_atomnames_with_rtp(t_restp restp[], t_hackblock hb[],
87 t_atoms *pdba, rvec *x,
89 /* Check if atom in pdba need to be deleted of renamed due to tdb or hdb.
90 * If renaming involves atoms added wrt to the rtp database,
91 * add these atoms to restp.
94 void print_top_comment(FILE *out, const char *filename, const char *generator, const char *ffdir, gmx_bool bITP);
96 void print_top_header(FILE *out, const char *filename, const char *title, gmx_bool bITP,
97 const char *ffdir, real mHmult);
99 void print_top_mols(FILE *out,
100 const char *title, const char *ffdir, const char *water,
101 int nincl, char **incls,
102 int nmol, t_mols *mols);
104 void write_top(FILE *out, char *pr, char *molname,
105 t_atoms *at, gmx_bool bRTPresname,
106 int bts[], t_params plist[], t_excls excls[],
107 gpp_atomtype_t atype, int *cgnr, int nrexcl);
108 /* NOTE: nrexcl is not the size of *excl! */
111 void pdb2top(FILE *top_file, char *posre_fn, char *molname,
112 t_atoms *atoms, rvec **x,
113 gpp_atomtype_t atype, t_symtab *tab,
114 int nrtp, t_restp rtp[],
115 t_restp *restp, t_hackblock *hb,
116 gmx_bool bAllowMissing,
117 gmx_bool bVsites, gmx_bool bVsiteAromatics,
120 int nssbonds, t_ssbond ssbonds[],
121 real long_bond_dist, real short_bond_dist,
122 gmx_bool bDeuterate, gmx_bool bChargeGroups, gmx_bool bCmap,
123 gmx_bool bRenumRes, gmx_bool bRTPresname);
124 /* Create a topology ! */
126 void print_sums(t_atoms *atoms, gmx_bool bSystem);
132 #endif /* _pdb2top_h */