Merge release-5-0 into master

[alexxy/gromacs.git] / src / gromacs / tools / compare.c

diff --git a/src/gromacs/tools/compare.c b/src/gromacs/tools/compare.c
index c375c169c7b05c0a41330606aa1f63ecfb9b1296..93f1d83f13a5c12edf486ebfc8a46cb276a0f964 100644 (file)
--- a/src/gromacs/tools/compare.c
+++ b/src/gromacs/tools/compare.c
@@ -751,10 +751,8 @@ static void cmp_inputrec(FILE *fp, t_inputrec *ir1, t_inputrec *ir2, real ftol,
     cmp_int(fp, "inputrec->cutoff_scheme", -1, ir1->cutoff_scheme, ir2->cutoff_scheme);
     cmp_int(fp, "inputrec->ns_type", -1, ir1->ns_type, ir2->ns_type);
     cmp_int(fp, "inputrec->nstlist", -1, ir1->nstlist, ir2->nstlist);
-    cmp_int(fp, "inputrec->ndelta", -1, ir1->ndelta, ir2->ndelta);
     cmp_int(fp, "inputrec->nstcomm", -1, ir1->nstcomm, ir2->nstcomm);
     cmp_int(fp, "inputrec->comm_mode", -1, ir1->comm_mode, ir2->comm_mode);
-    cmp_int(fp, "inputrec->nstcheckpoint", -1, ir1->nstcheckpoint, ir2->nstcheckpoint);
     cmp_int(fp, "inputrec->nstlog", -1, ir1->nstlog, ir2->nstlog);
     cmp_int(fp, "inputrec->nstxout", -1, ir1->nstxout, ir2->nstxout);
     cmp_int(fp, "inputrec->nstvout", -1, ir1->nstvout, ir2->nstvout);
@@ -773,7 +771,6 @@ static void cmp_inputrec(FILE *fp, t_inputrec *ir1, t_inputrec *ir2, real ftol,
     cmp_real(fp, "inputrec->ewald_rtol", -1, ir1->ewald_rtol, ir2->ewald_rtol, ftol, abstol);
     cmp_int(fp, "inputrec->ewald_geometry", -1, ir1->ewald_geometry, ir2->ewald_geometry);
     cmp_real(fp, "inputrec->epsilon_surface", -1, ir1->epsilon_surface, ir2->epsilon_surface, ftol, abstol);
-    cmp_int(fp, "inputrec->bOptFFT", -1, ir1->bOptFFT, ir2->bOptFFT);
     cmp_int(fp, "inputrec->bContinuation", -1, ir1->bContinuation, ir2->bContinuation);
     cmp_int(fp, "inputrec->bShakeSOR", -1, ir1->bShakeSOR, ir2->bShakeSOR);
     cmp_int(fp, "inputrec->etc", -1, ir1->etc, ir2->etc);
@@ -855,7 +852,6 @@ static void cmp_inputrec(FILE *fp, t_inputrec *ir1, t_inputrec *ir2, real ftol,
     cmp_real(fp, "inputrec->orires_fc", -1, ir1->orires_fc, ir2->orires_fc, ftol, abstol);
     cmp_real(fp, "inputrec->orires_tau", -1, ir1->orires_tau, ir2->orires_tau, ftol, abstol);
     cmp_int(fp, "inputrec->nstorireout", -1, ir1->nstorireout, ir2->nstorireout);
-    cmp_real(fp, "inputrec->dihre_fc", -1, ir1->dihre_fc, ir2->dihre_fc, ftol, abstol);
     cmp_real(fp, "inputrec->em_stepsize", -1, ir1->em_stepsize, ir2->em_stepsize, ftol, abstol);
     cmp_real(fp, "inputrec->em_tol", -1, ir1->em_tol, ir2->em_tol, ftol, abstol);
     cmp_int(fp, "inputrec->niter", -1, ir1->niter, ir2->niter);
@@ -1072,7 +1068,14 @@ void comp_frame(FILE *fp, t_trxframe *fr1, t_trxframe *fr2,
     }
     if (cmp_bool(fp, "bF", -1, fr1->bF, fr2->bF))
     {
-        cmp_rvecs_rmstol(fp, "f", min(fr1->natoms, fr2->natoms), fr1->f, fr2->f, ftol, abstol);
+        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);
+        }
     }
     if (cmp_bool(fp, "bBox", -1, fr1->bBox, fr2->bBox))
     {