From: Berk Hess <hess@kth.se>
Date: Fri, 20 Jun 2014 05:33:57 +0000 (+0200)
Subject: Fixed shells with particle decomposition
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=0b396d5fccc6f838f95db4ceba5d54dea8e97374;p=alexxy%2Fgromacs.git

Fixed shells with particle decomposition

In the spirit of version 5.0, the recent Verlet scheme fix for shells,
commit debd482d, removed the support for PD. Now it's back.

Refs #1429.

Change-Id: I686d4287ec8946e418aa98e739a1a81a0b7f7055
---

diff --git a/src/mdlib/shellfc.c b/src/mdlib/shellfc.c
index 0acd975302..c5cb07e290 100644
--- a/src/mdlib/shellfc.c
+++ b/src/mdlib/shellfc.c
@@ -1013,8 +1013,15 @@ int relax_shell_flexcon(FILE *fplog, t_commrec *cr, gmx_bool bVerbose,
         }
         else
         {
-            cg0 = 0;
-            cg1 = top->cgs.nr;
+            if (PARTDECOMP(cr))
+            {
+                pd_cg_range(cr, &cg0, &cg1);
+            }
+            else
+            {
+                cg0 = 0;
+                cg1 = top->cgs.nr;
+            }
             put_charge_groups_in_box(fplog, cg0, cg1, fr->ePBC, state->box,
                                      &(top->cgs), state->x, fr->cg_cm);
         }