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43 #include "gpp_atomtype.h"
44 #include "gpp_bond_atomtype.h"
48 int nr; /* The number of entries in the list */
49 int nra2; /* The total number of entries in a */
50 atom_id *nra; /* The number of entries in each a array (dim nr) */
51 atom_id **a; /* The atom numbers (dim nr) the length of each element */
55 extern void generate_nbparams(int comb, int funct, t_params plist[],
59 extern void push_at (t_symtab *symtab, gpp_atomtype_t at,
60 t_bond_atomtype bat, char *line, int nb_funct,
61 t_nbparam ***nbparam, t_nbparam ***pair,
64 extern void push_bt(directive d, t_params bt[], int nral,
65 gpp_atomtype_t at, t_bond_atomtype bat, char *line,
68 extern void push_dihedraltype(directive d, t_params bt[],
69 t_bond_atomtype bat, char *line,
72 extern void push_cmaptype(directive d, t_params bt[], int nral, gpp_atomtype_t at,
73 t_bond_atomtype bat, char *line,
76 extern void push_nbt(directive d, t_nbparam **nbt, gpp_atomtype_t atype,
77 char *plines, int nb_funct,
81 push_gb_params(gpp_atomtype_t atype,
85 extern void push_atom(t_symtab *symtab,
93 extern void push_bond(directive d, t_params bondtype[], t_params bond[],
94 t_atoms *at, gpp_atomtype_t atype, char *line,
95 gmx_bool bBonded, gmx_bool bGenPairs, real fudgeQQ,
96 gmx_bool bZero, gmx_bool *bWarn_copy_A_B,
99 extern void push_cmap(directive d, t_params bondtype[], t_params bond[],
100 t_atoms *at, gpp_atomtype_t atype, char *line,
103 extern void push_vsitesn(directive d, t_params bond[],
104 t_atoms *at, char *line,
107 extern void push_mol(int nrmols, t_molinfo mols[], char *pline,
108 int *whichmol, int *nrcopies,
111 extern void push_molt(t_symtab *symtab, int *nmol, t_molinfo **mol, char *line,
114 extern void init_block2(t_block2 *b2, int natom);
116 extern void done_block2(t_block2 *b2);
118 extern void push_excl(char *line, t_block2 *b2);
120 extern void merge_excl(t_blocka *excl, t_block2 *b2);
122 extern void b_to_b2(t_blocka *b, t_block2 *b2);
124 extern void b2_to_b(t_block2 *b2, t_blocka *b);
126 extern int add_atomtype_decoupled(t_symtab *symtab, gpp_atomtype_t at,
127 t_nbparam ***nbparam, t_nbparam ***pair);
128 /* Add an atom type with all parameters set to zero (no interactions).
129 * Returns the atom type number.
132 extern void convert_moltype_couple(t_molinfo *mol, int atomtype_decouple,
134 int couple_lam0, int couple_lam1,
135 gmx_bool bCoupleIntra,
136 int nb_funct, t_params *nbp);
137 /* Setup mol such that the B-state has no interaction with the rest
138 * of the system, but full interaction with itself.
141 #endif /* _toppush_h */