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44 #include "gpp_atomtype.h"
45 #include "gpp_bond_atomtype.h"
49 int nr; /* The number of entries in the list */
50 int nra2; /* The total number of entries in a */
51 atom_id *nra; /* The number of entries in each a array (dim nr) */
52 atom_id **a; /* The atom numbers (dim nr) the length of each element */
56 extern void generate_nbparams(int comb,int funct,t_params plist[],
60 extern void push_at (t_symtab *symtab,gpp_atomtype_t at,
61 t_bond_atomtype bat,char *line,int nb_funct,
62 t_nbparam ***nbparam,t_nbparam ***pair,
65 extern void push_bt(directive d,t_params bt[], int nral,
66 gpp_atomtype_t at,t_bond_atomtype bat,char *line,
69 extern void push_dihedraltype(directive d,t_params bt[],
70 t_bond_atomtype bat,char *line,
73 extern void push_cmaptype(directive d,t_params bt[], int nral, gpp_atomtype_t at,
74 t_bond_atomtype bat,char *line,
77 extern void push_nbt(directive d,t_nbparam **nbt,gpp_atomtype_t atype,
78 char *plines,int nb_funct,
82 push_gb_params(gpp_atomtype_t atype,
86 extern void push_atom(t_symtab *symtab,
94 extern void push_bond(directive d,t_params bondtype[],t_params bond[],
95 t_atoms *at,gpp_atomtype_t atype,char *line,
96 gmx_bool bBonded,gmx_bool bGenPairs,real fudgeQQ,
97 gmx_bool bZero,gmx_bool *bWarn_copy_A_B,
100 extern void push_cmap(directive d, t_params bondtype[], t_params bond[],
101 t_atoms *at, gpp_atomtype_t atype, char *line,
102 gmx_bool *bWarn_copy_A_B,
105 extern void push_vsitesn(directive d,t_params bondtype[],t_params bond[],
106 t_atoms *at,gpp_atomtype_t atype,char *line,
109 extern void push_mol(int nrmols,t_molinfo mols[],char *pline,
110 int *whichmol,int *nrcopies,
113 extern void push_molt(t_symtab *symtab,int *nmol,t_molinfo **mol,char *line,
116 extern void init_block2(t_block2 *b2, int natom);
118 extern void done_block2(t_block2 *b2);
120 extern void push_excl(char *line, t_block2 *b2);
122 extern void merge_excl(t_blocka *excl, t_block2 *b2);
124 extern void b_to_b2(t_blocka *b, t_block2 *b2);
126 extern void b2_to_b(t_block2 *b2, t_blocka *b);
128 extern int add_atomtype_decoupled(t_symtab *symtab,gpp_atomtype_t at,
129 t_nbparam ***nbparam,t_nbparam ***pair);
130 /* Add an atom type with all parameters set to zero (no interactions).
131 * Returns the atom type number.
134 extern void convert_moltype_couple(t_molinfo *mol,int atomtype_decouple,
136 int couple_lam0,int couple_lam1,
137 gmx_bool bCoupleIntra,
138 int nb_funct,t_params *nbp);
139 /* Setup mol such that the B-state has no interaction with the rest
140 * of the system, but full interaction with itself.
143 #endif /* _toppush_h */