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