src/gromacs/gmxpreprocess/toppush.h

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  37
  38 #ifndef GMX_GMXPREPROCESS_TOPPUSH_H
  39 #define GMX_GMXPREPROCESS_TOPPUSH_H
  40
  41 #include "gromacs/utility/real.h"
  42
  43 enum class Directive : int;
  44 struct gpp_atomtype;
  45 struct gpp_bond_atomtype;
  46 struct t_atoms;
  47 struct t_block;
  48 struct t_molinfo;
  49 struct t_nbparam;
  50 struct t_param;
  51 struct t_params;
  52 struct PreprocessResidue;
  53 struct warninp;
  54
  55 namespace gmx
  56 {
  57 struct ExclusionBlocks;
  58 } // namespace gmx
  59
  60 void generate_nbparams(int comb, int funct, t_params plist[],
  61                        gpp_atomtype *atype,
  62                        warninp *wi);
  63
  64 void push_at (struct t_symtab *symtab, gpp_atomtype *at,
  65               gpp_bond_atomtype *bat, char *line, int nb_funct,
  66               t_nbparam ***nbparam, t_nbparam ***pair,
  67               warninp *wi);
  68
  69 void push_bt(Directive d, t_params bt[], int nral,
  70              gpp_atomtype *at, gpp_bond_atomtype *bat, char *line,
  71              warninp *wi);
  72
  73 void push_dihedraltype(Directive d, t_params bt[],
  74                        gpp_bond_atomtype *bat, char *line,
  75                        warninp *wi);
  76
  77 void push_cmaptype(Directive d, t_params bt[], int nral, gpp_atomtype *at,
  78                    gpp_bond_atomtype *bat, char *line,
  79                    warninp *wi);
  80
  81 void push_nbt(Directive d, t_nbparam **nbt, gpp_atomtype *atype,
  82               char *plines, int nb_funct,
  83               warninp *wi);
  84
  85 void push_atom(struct t_symtab *symtab,
  86                t_block         *cgs,
  87                t_atoms         *at,
  88                gpp_atomtype    *atype,
  89                char            *line,
  90                int             *lastcg,
  91                warninp         *wi);
  92
  93 void push_bond(Directive d, t_params bondtype[], t_params bond[],
  94                t_atoms *at, gpp_atomtype *atype, char *line,
  95                bool bBonded, bool bGenPairs, real fudgeQQ,
  96                bool bZero, bool *bWarn_copy_A_B,
  97                warninp *wi);
  98
  99 void push_cmap(Directive d, t_params bondtype[], t_params bond[],
 100                t_atoms *at, gpp_atomtype *atype, char *line,
 101                warninp *wi);
 102
 103 void push_vsitesn(Directive d, t_params bond[],
 104                   t_atoms *at, char *line,
 105                   warninp *wi);
 106
 107 void push_mol(int nrmols, t_molinfo mols[], char *pline,
 108               int *whichmol, int *nrcopies,
 109               warninp *wi);
 110
 111 void push_molt(struct t_symtab *symtab, int *nmol, t_molinfo **mol, char *line,
 112                warninp *wi);
 113
 114 void push_excl(char *line, gmx::ExclusionBlocks *b2, warninp *wi);
 115
 116 int copy_nbparams(t_nbparam **param, int ftype, t_params *plist, int nr);
 117
 118 void free_nbparam(t_nbparam **param, int nr);
 119
 120 int add_atomtype_decoupled(struct t_symtab *symtab, gpp_atomtype *at,
 121                            t_nbparam ***nbparam, t_nbparam ***pair);
 122 /* Add an atom type with all parameters set to zero (no interactions).
 123  * Returns the atom type number.
 124  */
 125
 126 void convert_moltype_couple(t_molinfo *mol, int atomtype_decouple,
 127                             real fudgeQQ,
 128                             int couple_lam0, int couple_lam1,
 129                             bool bCoupleIntra,
 130                             int nb_funct, t_params *nbp,
 131                             warninp *wi);
 132 /* Setup mol such that the B-state has no interaction with the rest
 133  * of the system, but full interaction with itself.
 134  */
 135
 136 #endif