From 03f99b8b358864a970951a3de40b2f9b750e5909 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Mar 2009 17:47:46 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2678
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_evaporate.cpp | 25 +++++++++++++++++++++++++
 src/fix_evaporate.h   |  1 +
 2 files changed, 26 insertions(+)

diff --git a/src/fix_evaporate.cpp b/src/fix_evaporate.cpp
index f74d18c9ad..913cf7696a 100644
--- a/src/fix_evaporate.cpp
+++ b/src/fix_evaporate.cpp
@@ -21,6 +21,7 @@
 #include "domain.h"
 #include "region.h"
 #include "comm.h"
+#include "group.h"
 #include "random_park.h"
 #include "random_mars.h"
 #include "memory.h"
@@ -84,6 +85,30 @@ int FixEvaporate::setmask()
   return mask;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void FixEvaporate::init()
+{
+  // check that no deletable atoms are in atom->firstgroup
+  // deleting such an atom would not leave firstgroup atoms first
+
+  if (atom->firstgroup >= 0) {
+    int *mask = atom->mask;
+    int nlocal = atom->nlocal;
+    int firstgroupbit = group->bitmask[atom->firstgroup];
+
+    int flag = 0;
+    for (int i = 0; i < nlocal; i++)
+      if ((mask[i] & groupbit) && (mask[i] && firstgroupbit)) flag = 1;
+
+    int flagall;
+    MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
+
+    if (flagall)
+      error->all("Cannot evaporate atoms in atom_modify first group");
+  }
+}
+
 /* ----------------------------------------------------------------------
    perform particle deletion
    done before exchange, borders, reneighbor
diff --git a/src/fix_evaporate.h b/src/fix_evaporate.h
index 5b9866222e..8f788eb4fc 100644
--- a/src/fix_evaporate.h
+++ b/src/fix_evaporate.h
@@ -23,6 +23,7 @@ class FixEvaporate : public Fix {
   FixEvaporate(class LAMMPS *, int, char **);
   ~FixEvaporate();
   int setmask();
+  void init();
   void pre_exchange();
   double compute_scalar();
   double memory_usage();