From 0b396d5fccc6f838f95db4ceba5d54dea8e97374 Mon Sep 17 00:00:00 2001
From: Berk Hess <hess@kth.se>
Date: Fri, 20 Jun 2014 07:33:57 +0200
Subject: [PATCH] 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
---
 src/mdlib/shellfc.c | 11 +++++++++--
 1 file changed, 9 insertions(+), 2 deletions(-)

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);
         }
-- 
2.22.0