src/gromacs/gmxpreprocess/xlate.h

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  37
  38 #ifndef GMX_GMXPREPROCESS_XLATE_H
  39 #define GMX_GMXPREPROCESS_XLATE_H
  40
  41 #include "gromacs/utility/arrayref.h"
  42
  43 class ResidueType;
  44 struct t_atoms;
  45 struct PreprocessResidue;
  46 struct t_symtab;
  47
  48 /* If bResname is true renames atoms based on residue names,
  49  * otherwise renames atoms based on rtp entry names.
  50  */
  51 void rename_atoms(const char* xlfile, const char *ffdir,
  52                   t_atoms *atoms, t_symtab *symtab, gmx::ArrayRef<const PreprocessResidue> restp,
  53                   bool bResname, ResidueType *rt, bool bReorderNum,
  54                   bool bVerbose);
  55
  56 #endif