include/toputil.h

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  38
  39 #ifndef _toputil_h
  40 #define _toputil_h
  41 #include "visibility.h"
  42 #include "grompp.h"
  43 #include "gpp_atomtype.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 /* UTILITIES */
  50
  51 int name2index(char *str, char ***typenames, int ntypes);
  52
  53 void pr_alloc (int extra, t_params *pr);
  54
  55 GMX_LIBGMXPREPROCESS_EXPORT
  56 void set_p_string(t_param *p, const char *s);
  57
  58 void cp_param(t_param *dest, t_param *src);
  59
  60 GMX_LIBGMXPREPROCESS_EXPORT
  61 void add_param_to_list(t_params *list, t_param *b);
  62
  63 /* INITIATE */
  64
  65 GMX_LIBGMXPREPROCESS_EXPORT
  66 void init_plist(t_params plist[]);
  67
  68 void init_molinfo(t_molinfo *mol);
  69
  70 GMX_LIBGMX_EXPORT
  71 void init_top  (t_topology *top);
  72
  73 void done_top(t_topology *top);
  74
  75 /* FREE */
  76 GMX_LIBGMXPREPROCESS_EXPORT
  77 void done_mi(t_molinfo *mi);
  78
  79 /* PRINTING */
  80
  81 void print_blocka(FILE *out, const char *szName, const char *szIndex,
  82                   const char *szA, t_blocka *block);
  83
  84 void print_atoms(FILE *out, gpp_atomtype_t atype, t_atoms *at, int *cgnr,
  85                  gmx_bool bRTPresname);
  86
  87 void print_bondeds(FILE *out, int natoms, directive d,
  88                    int ftype, int fsubtype, t_params plist[]);
  89
  90 void print_excl(FILE *out, int natoms, t_excls excls[]);
  91
  92 #ifdef __cplusplus
  93 }
  94 #endif
  95
  96 #endif  /* _toputil_h */