src/gromacs/tools/compare.h

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  37
  38 #ifndef GMX_TOOLS_COMPARE_H
  39 #define GMX_TOOLS_COMPARE_H
  40
  41 struct gmx_output_env_t;
  42
  43 /* Routines for comparing data structures from non-trajectory binary
  44    file formats (e.g. as used by gmx check). */
  45
  46 void
  47 comp_tpx(const char *fn1, const char *fn2, gmx_bool bRMSD, real ftol, real abstol);
  48 /* Compare two binary run input files */
  49
  50 void comp_tpx_a_and_b_states(const char *fn, real ftol, real abstol);
  51 /* Compare two A and B states of a free-energy run input file. */
  52
  53 void
  54 comp_trx(const gmx_output_env_t *oenv, const char *fn1, const char *fn2,
  55          gmx_bool bRMSD, real ftol, real abstol);
  56 /* Compare two binary trajectory files */
  57
  58 void
  59 comp_enx(const char *fn1, const char *fn2, real ftol, real abstol,
  60          const char *lastener);
  61 /* Compare two binary energy files */
  62
  63 #endif