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 a6a2d534b7d4f9ba6b5d781cd898b6c1c88e9272..80294d386b0679d8bedb074cf0c784186a79b0d3 100644 (file)
--- 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;