From 852a4ffacb3c10bc218edce673618ddadcf170f6 Mon Sep 17 00:00:00 2001 From: Justin Lemkul Date: Wed, 9 Jan 2013 11:09:04 -0500 Subject: [PATCH] Corrected gmxcheck output for Gromos96 bonds. There was a small output bug since Gromos96 bonds are modified to have the reference value stored as (b0)^2 rather than just b0. Fixes #1109. Change-Id: Ie4516515f7cacb35d262c2059b5e461962340fec --- src/kernel/gmxcheck.c | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/kernel/gmxcheck.c b/src/kernel/gmxcheck.c index a6a2d534b7..80294d386b 100644 --- a/src/kernel/gmxcheck.c +++ b/src/kernel/gmxcheck.c @@ -216,8 +216,10 @@ static void chk_bonds(t_idef *idef,int ePBC,rvec *x,matrix box,real tol) b0 = 0; switch (ftype) { case F_BONDS: - case F_G96BONDS: b0 = idef->iparams[type].harmonic.rA; + break; + case F_G96BONDS: + b0 = sqrt(idef->iparams[type].harmonic.rA); break; case F_MORSE: b0 = idef->iparams[type].morse.b0A; -- 2.22.0