From ee61fe3043766611ef6974d8987aa1929ebadbe2 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 30 Oct 2013 14:49:31 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10891
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/dump_custom.cpp   |  3 ++-
 src/fix_nve_limit.cpp | 10 ++++++++++
 src/set.cpp           | 14 ++++++++++++++
 3 files changed, 26 insertions(+), 1 deletion(-)

diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 38ea537281..4e4b4224e4 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -540,7 +540,8 @@ int DumpCustom::count()
         tagint *image = atom->image;
         double yprd = domain->yprd;
         for (i = 0; i < nlocal; i++)
-          dchoose[i] = x[i][1] + ((image[i] >> IMGBITS & IMGMASK) - IMGMAX) * yprd;
+          dchoose[i] = x[i][1] + 
+            ((image[i] >> IMGBITS & IMGMASK) - IMGMAX) * yprd;
         ptr = dchoose;
         nstride = 1;
       } else if (thresh_array[ithresh] == ZU) {
diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp
index 29d287f185..2104d622a3 100644
--- a/src/fix_nve_limit.cpp
+++ b/src/fix_nve_limit.cpp
@@ -20,6 +20,8 @@
 #include "force.h"
 #include "update.h"
 #include "respa.h"
+#include "modify.h"
+#include "comm.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
@@ -65,6 +67,14 @@ void FixNVELimit::init()
 
   if (strstr(update->integrate_style,"respa"))
     step_respa = ((Respa *) update->integrate)->step;
+
+  // warn if using fix shake, which will lead to invalid constraint forces
+
+  for (int i = 0; i < modify->nfix; i++)
+    if (strcmp(modify->fix[i]->style,"shake") == 0) {
+      if (comm->me == 0)
+        error->warning(FLERR,"Should not use fix nve/limit with fix shake");
+    }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/set.cpp b/src/set.cpp
index ffc09194b1..5c0774f6c4 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -674,6 +674,20 @@ void Set::set(int keyword)
       atom->angmom[i][2] = zvalue;
     }
 
+    // reset any or all of 3 image flags
+
+    else if (keyword == IMAGE) {
+      int xbox = (atom->image[i] & IMGMASK) - IMGMAX;
+      int ybox = (atom->image[i] >> IMGBITS & IMGMASK) - IMGMAX;
+      int zbox = (atom->image[i] >> IMG2BITS) - IMGMAX;
+      if (ximageflag) xbox = ximage;
+      if (yimageflag) ybox = yimage;
+      if (zimageflag) zbox = zimage;
+      atom->image[i] = ((tagint) (xbox + IMGMAX) & IMGMASK) | 
+        (((tagint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) | 
+        (((tagint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
+    }
+
     // set value for custom integer or double vector
 
     else if (keyword == INAME) {