src/gromacs/gmxpreprocess/pgutil.h

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  37
  38 #ifndef GMX_GMXPREPROCESS_PGUTIL_H
  39 #define GMX_GMXPREPROCESS_PGUTIL_H
  40
  41 #include "gromacs/topology/atom_id.h"
  42 #include "gromacs/utility/basedefinitions.h"
  43 #include "gromacs/utility/real.h"
  44
  45 struct t_atom;
  46 struct t_atoms;
  47
  48 /* Search an atom in array of pointers to strings, starting from start
  49  * if type starts with '-' then searches backwards from start.
  50  * bondtype is only used for printing the error/warning string,
  51  * when bondtype="check" no error/warning is issued.
  52  * When bAllowMissing=FALSE an fatal error is issued, otherwise a warning.
  53  */
  54 atom_id search_atom(const char *type, int start,
  55                     t_atoms *atoms,
  56                     const char *bondtype, gmx_bool bAllowMissing);
  57
  58 /* Similar to search_atom, but this routine searches for the specified
  59  * atom in residue resind.
  60  */
  61 atom_id
  62 search_res_atom(const char *type, int resind,
  63                 t_atoms *atoms,
  64                 const char *bondtype, gmx_bool bAllowMissing);
  65
  66
  67 void set_at(t_atom *at, real m, real q, int type, int resind);
  68
  69
  70 #endif