Merge release-4-6 into release-5-0

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

diff --git a/src/gromacs/tools/compare.c b/src/gromacs/tools/compare.c
index fd2297792588e6a62d3cc01df957219ff60752e8..cbbf9f8ee473253c8c4c12adaea955b9dcfeb0f9 100644 (file)
--- a/src/gromacs/tools/compare.c
+++ b/src/gromacs/tools/compare.c
@@ -1070,7 +1070,14 @@ 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))
     {