From: Justin Lemkul <jalemkul@vt.edu>
Date: Wed, 9 Jan 2013 16:09:04 +0000 (-0500)
Subject: Corrected gmxcheck output for Gromos96 bonds.
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=852a4ffacb3c10bc218edce673618ddadcf170f6;p=alexxy%2Fgromacs.git

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
---

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;