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