From 2fc0f470a743a1526894324bb986f8051807f24d Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Mon, 9 Jun 2014 15:22:06 +0200 Subject: [PATCH] Made gmxcheck -rmsd work again with forces Change-Id: I776b282b17ee7c6cc4e56130dd804aa0ea04bce6 --- src/kernel/tpbcmp.c | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/src/kernel/tpbcmp.c b/src/kernel/tpbcmp.c index 4f5cff4ce6..cba5484a80 100644 --- a/src/kernel/tpbcmp.c +++ b/src/kernel/tpbcmp.c @@ -1076,7 +1076,14 @@ 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)) { -- 2.22.0