#include "nrjac.h"
#include "mtop_util.h"
#include "edsam.h"
-#include "mpelogging.h"
#include "gmxfio.h"
#include "groupcoord.h"
struct t_fit_to_ref *loc;
- GMX_MPE_LOG(ev_fit_to_reference_start);
-
/* Allocate memory the first time this routine is called for each edi dataset */
if (NULL == edi->buf->fit_to_ref)
{
/* Determine the rotation matrix */
do_edfit(edi->sref.nr, edi->sref.x, loc->xcopy, rotmat, edi);
-
- GMX_MPE_LOG(ev_fit_to_reference_finish);
}
int tx,ty,tz;
- GMX_MPE_LOG(ev_unshift_start);
-
tx=is[XX];
ty=is[YY];
tz=is[ZZ];
xu[YY] = x[YY]-ty*box[YY][YY];
xu[ZZ] = x[ZZ]-tz*box[ZZ][ZZ];
}
-
- GMX_MPE_LOG(ev_unshift_finish);
}
int i;
- GMX_MPE_LOG(ev_ed_apply_cons_start);
-
/* subtract the average positions */
for (i=0; i<edi->sav.nr; i++)
rvec_dec(xcoll[i], edi->sav.x[i]);
/* add back the average positions */
for (i=0; i<edi->sav.nr; i++)
rvec_inc(xcoll[i], edi->sav.x[i]);
-
- GMX_MPE_LOG(ev_ed_apply_cons_finish);
}
if (!DOMAINDECOMP(cr) && PAR(cr) && MASTER(cr))
gmx_fatal(FARGS, "Please switch on domain decomposition to use essential dynamics in parallel.");
- GMX_MPE_LOG(ev_edsam_start);
-
if (MASTER(cr))
fprintf(stderr, "ED: Initializing essential dynamics constraints.\n");
* when the simulation has started */
if (ed->edo)
fflush(ed->edo);
-
- GMX_MPE_LOG(ev_edsam_finish);
}
} /* END of loop over ED datasets */
ed->bFirst = FALSE;
-
- GMX_MPE_LOG(ev_edsam_finish);
}