*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2016, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
* the research papers on the package. Check out http://www.gromacs.org.
*/
/* This file is completely threadsafe - keep it that way! */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
#include <math.h>
#include <stdio.h>
#include <string.h>
-#include "main.h"
-#include "macros.h"
-#include "gromacs/utility/smalloc.h"
-#include "gromacs/fileio/futil.h"
-#include "sysstuff.h"
-#include "txtdump.h"
-#include "gmx_fatal.h"
-#include "names.h"
+
+#include "gromacs/fileio/enxio.h"
#include "gromacs/fileio/tpxio.h"
#include "gromacs/fileio/trxio.h"
-#include "gromacs/fileio/enxio.h"
-#include "mtop_util.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/topology/mtop_util.h"
#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/utility/smalloc.h"
static void cmp_int(FILE *fp, const char *s, int index, int i1, int i2)
{
{
if (index != -1)
{
- fprintf(fp, "%s[%d] (%u - %u)\n", s, index, i1, i2);
+ fprintf(fp, "%s[%d] (%hu - %hu)\n", s, index, i1, i2);
}
else
{
- fprintf(fp, "%s (%u - %u)\n", s, i1, i2);
+ fprintf(fp, "%s (%hu - %hu)\n", s, i1, i2);
}
}
}
cmp_atoms(fp, &(t1->atoms), &(t2->atoms), ftol, abstol);
cmp_block(fp, &t1->cgs, &t2->cgs, "cgs");
cmp_block(fp, &t1->mols, &t2->mols, "mols");
+ cmp_bool(fp, "bIntermolecularInteractions", -1, t1->bIntermolecularInteractions, t2->bIntermolecularInteractions);
cmp_blocka(fp, &t1->excls, &t2->excls, "excls");
}
else
*/
}
+static void cmp_rvecs_rmstol(FILE *fp, const char *title, int n, rvec x1[], rvec x2[],
+ real ftol, real abstol)
+{
+ int i, m;
+ double rms;
+
+ /* For a vector you are usally not interested in a relative difference
+ * on a component that is very small compared to the other components.
+ * Therefore we do the relative comparision relative to the RMS component.
+ */
+ rms = 0.0;
+ for (i = 0; (i < n); i++)
+ {
+ for (m = 0; m < DIM; m++)
+ {
+ rms += x1[i][m]*x1[i][m] + x2[i][m]*x2[i][m];
+ }
+ }
+ rms = sqrt(rms/(2*n*DIM));
+
+ /* Convert the relative tolerance into an absolute tolerance */
+ if (ftol*rms < abstol)
+ {
+ abstol = ftol*rms;
+ }
+
+ /* And now do the actual comparision */
+ for (i = 0; (i < n); i++)
+ {
+ cmp_rvec(fp, title, i, x1[i], x2[i], 0.0, abstol);
+ }
+}
+
static void cmp_rvecs(FILE *fp, const char *title, int n, rvec x1[], rvec x2[],
gmx_bool bRMSD, real ftol, real abstol)
{
}
else
{
- for (i = 0; (i < n); i++)
- {
- cmp_rvec(fp, title, i, x1[i], x2[i], ftol, abstol);
- }
- }
-}
-
-
-/* Similar to cmp_rvecs, but this routine scales the allowed absolute tolerance
- * by the RMS of the force components of x1.
- */
-static void cmp_rvecs_rmstol(FILE *fp, const char *title, int n, rvec x1[], rvec x2[],
- real ftol, real abstol)
-{
- int i, m;
- double d;
- double ave_x1, rms_x1;
-
- /* It is tricky to compare real values, in particular forces that
- * are sums of lots of terms where the final value might be close to 0.0.
- * To get a reference magnitude we calculate the RMS value of each
- * component in x1, and then set the allowed absolute tolerance to the
- * relative tolerance times this RMS magnitude.
- */
- ave_x1 = 0.0;
- for (i = 0; i < n; i++)
- {
- for (m = 0; m < DIM; m++)
- {
- ave_x1 += x1[i][m];
- }
- }
- ave_x1 /= n*DIM;
-
- rms_x1 = 0.0;
- for (i = 0; (i < n); i++)
- {
- for (m = 0; m < DIM; m++)
- {
- d = x1[i][m] - ave_x1;
- rms_x1 += d*d;
- }
- }
- rms_x1 = sqrt(rms_x1/(DIM*n));
- /* And now do the actual comparision with a hopefully realistic abstol. */
- for (i = 0; (i < n); i++)
- {
- cmp_rvec(fp, title, i, x1[i], x2[i], ftol, abstol*rms_x1);
+ cmp_rvecs_rmstol(fp, title, n, x1, x2, ftol, abstol);
}
}
cmp_real(fp, "inputrec->wall_density[1]", -1, ir1->wall_density[1], ir2->wall_density[1], ftol, abstol);
cmp_real(fp, "inputrec->wall_ewald_zfac", -1, ir1->wall_ewald_zfac, ir2->wall_ewald_zfac, ftol, abstol);
- cmp_int(fp, "inputrec->ePull", -1, ir1->ePull, ir2->ePull);
- if (ir1->ePull == ir2->ePull && ir1->ePull != epullNO)
+ cmp_bool(fp, "inputrec->bPull", -1, ir1->bPull, ir2->bPull);
+ if (ir1->bPull && ir2->bPull)
{
cmp_pull(fp);
}
cmp_cosines(fp, "et", ir1->et, ir2->et, ftol, abstol);
}
-static void comp_pull_AB(FILE *fp, t_pull *pull, real ftol, real abstol)
+static void comp_pull_AB(FILE *fp, pull_params_t *pull, real ftol, real abstol)
{
int i;
if (st1->flags & (1<<estSVIR_PREV))
{
fprintf(stdout, "comparing shake vir_prev\n");
- cmp_rvecs_rmstol(stdout, "svir_prev", DIM, st1->svir_prev, st2->svir_prev, ftol, abstol);
+ cmp_rvecs(stdout, "svir_prev", DIM, st1->svir_prev, st2->svir_prev, FALSE, ftol, abstol);
}
if (st1->flags & (1<<estFVIR_PREV))
{
fprintf(stdout, "comparing force vir_prev\n");
- cmp_rvecs_rmstol(stdout, "fvir_prev", DIM, st1->fvir_prev, st2->fvir_prev, ftol, abstol);
+ cmp_rvecs(stdout, "fvir_prev", DIM, st1->fvir_prev, st2->fvir_prev, FALSE, ftol, abstol);
}
if (st1->flags & (1<<estPRES_PREV))
{
fprintf(stdout, "comparing prev_pres\n");
- cmp_rvecs_rmstol(stdout, "pres_prev", DIM, st1->pres_prev, st2->pres_prev, ftol, abstol);
+ cmp_rvecs(stdout, "pres_prev", DIM, st1->pres_prev, st2->pres_prev, FALSE, ftol, abstol);
}
cmp_int(stdout, "ngtc", -1, st1->ngtc, st2->ngtc);
cmp_int(stdout, "nhchainlength", -1, st1->nhchainlength, st2->nhchainlength);
}
else
{
- if (ir[0].ePull != epullNO)
+ if (ir[0].bPull)
{
comp_pull_AB(stdout, ir->pull, ftol, abstol);
}
}
if (cmp_bool(fp, "bF", -1, fr1->bF, fr2->bF))
{
- if (bRMSD)
- {
- cmp_rvecs(fp, "f", min(fr1->natoms, fr2->natoms), fr1->f, fr2->f, bRMSD, ftol, abstol);
- }
- else
- {
- cmp_rvecs_rmstol(fp, "f", min(fr1->natoms, fr2->natoms), fr1->f, fr2->f, ftol, abstol);
- }
+ cmp_rvecs(fp, "f", min(fr1->natoms, fr2->natoms), fr1->f, fr2->f, bRMSD, ftol, abstol);
}
if (cmp_bool(fp, "bBox", -1, fr1->bBox, fr2->bBox))
{
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff