src/gromacs/gmxpreprocess/toputil.h

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  37
  38 #ifndef GMX_GMXPREPROCESS_TOPUTIL_H
  39 #define GMX_GMXPREPROCESS_TOPUTIL_H
  40
  41 #include <cstdio>
  42
  43 #include "gromacs/utility/arrayref.h"
  44
  45 #include "gromacs/utility/arrayref.h"
  46
  47 enum class Directive : int;
  48 class PreprocessingAtomTypes;
  49 struct t_atoms;
  50 struct t_blocka;
  51 struct t_excls;
  52 struct MoleculeInformation;
  53 struct t_param;
  54 struct InteractionTypeParameters;
  55
  56 /* UTILITIES */
  57
  58 int name2index(char *str, char ***typenames, int ntypes);
  59
  60 void pr_alloc (int extra, InteractionTypeParameters *pr);
  61
  62 void set_p_string(t_param *p, const char *s);
  63
  64 void cp_param(t_param *dest, const t_param *src);
  65
  66 void add_param_to_list(InteractionTypeParameters *list, t_param *b);
  67
  68 /* INITIATE */
  69
  70 void init_plist(gmx::ArrayRef<InteractionTypeParameters> plist);
  71 void done_plist(gmx::ArrayRef<InteractionTypeParameters> plist);
  72
  73
  74 /* PRINTING */
  75
  76 void print_blocka(FILE *out, const char *szName, const char *szIndex,
  77                   const char *szA, t_blocka *block);
  78
  79 void print_atoms(FILE *out, PreprocessingAtomTypes *atype, t_atoms *at, int *cgnr,
  80                  bool bRTPresname);
  81
  82 void print_bondeds(FILE *out, int natoms, Directive d,
  83                    int ftype, int fsubtype, gmx::ArrayRef<const InteractionTypeParameters> plist);
  84
  85 void print_excl(FILE *out, int natoms, t_excls excls[]);
  86
  87 #endif