From: David van der Spoel <spoel@xray.bmc.uu.se>
Date: Thu, 21 Jun 2012 16:14:33 +0000 (+0200)
Subject: Fixes #961 - Shake reports wrong error
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=7c611bab70fb683eb5dc5c28ddac1d7f86be89eb;p=alexxy%2Fgromacs.git

Fixes #961 - Shake reports wrong error

The constraint index reported by shake was off by 1.

Change-Id: I6f4d0c013b30f5963fb312b41fb87e90e6314619
---

diff --git a/src/mdlib/shakef.c b/src/mdlib/shakef.c
index f6fd555c4e..7f003fe670 100644
--- a/src/mdlib/shakef.c
+++ b/src/mdlib/shakef.c
@@ -150,7 +150,7 @@ void cshake(atom_id iatom[],int ncon,int *nnit,int maxnit,
           rrpr    = rijx*tx+rijy*ty+rijz*tz;
 	
           if (rrpr < toler*mytol) 
-              error=ll;
+              error=ll+1;
           else {
               acor      = omega*diff*m2[ll]/rrpr;
               lagr[ll] += acor;