include/types/iteratedconstraints.h

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  38 #ifndef _iteratedconstraints_h
  39 #define _iteratedconstraints_h
  40
  41 #include "../visibility.h"
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47 #if 0
  48 }
  49 /* Hack to make automatic indenting work */
  50 #endif
  51
  52 /* Definitions for convergence of iterated constraints */
  53
  54 /* iterate constraints up to 50 times  */
  55 #define MAXITERCONST       50
  56
  57 /* data type */
  58 typedef struct
  59 {
  60     real     f, fprev, x, xprev;
  61     int      iter_i;
  62     gmx_bool bIterationActive;
  63     real     allrelerr[MAXITERCONST+2];
  64     int      num_close; /* number of "close" violations, caused by limited precision. */
  65 } gmx_iterate_t;
  66
  67 GMX_LIBMD_EXPORT
  68 void gmx_iterate_init(gmx_iterate_t *iterate, gmx_bool bIterate);
  69
  70 GMX_LIBMD_EXPORT
  71 gmx_bool done_iterating(const t_commrec *cr, FILE *fplog, int nsteps, gmx_iterate_t *iterate, gmx_bool bFirstIterate, real fom, real *newf);
  72
  73 #ifdef __cplusplus
  74 }
  75 #endif
  76
  77 #endif