Fix grompp net charge check

The grompp check for the net charge would ignore molecule blocks
at the end when molecule types are used in multiple, non consecutive
molecule blocks.

Fixes #2407

Change-Id: I4e7c6c609da99025174f180f9d4037ac9f9fd7fc

diff --git a/src/gromacs/gmxpreprocess/topio.cpp b/src/gromacs/gmxpreprocess/topio.cpp
index e37e6d3c31aa28afa7b37f598bea299527392c66..05913765edc60a6a02b328fe850836089d29bf90 100644 (file)
--- a/src/gromacs/gmxpreprocess/topio.cpp
+++ b/src/gromacs/gmxpreprocess/topio.cpp
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2018, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -188,7 +188,7 @@ double check_mol(gmx_mtop_t *mtop, warninp_t wi)
     /* Check mass and charge */
     q = 0.0;
 
-    for (mb = 0; mb < mtop->nmoltype; mb++)
+    for (mb = 0; mb < mtop->nmolblock; mb++)
     {
         atoms = &mtop->moltype[mtop->molblock[mb].type].atoms;
         nmol  = mtop->molblock[mb].nmol;