From bccca1c71270f059ac7f213c7d10f79cf5a33d12 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 3 May 2016 16:01:16 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14926
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/pair_zero.cpp | 40 ++++++++++++++++++++++++++++++++++------
 src/pair_zero.h   |  2 ++
 2 files changed, 36 insertions(+), 6 deletions(-)

diff --git a/src/pair_zero.cpp b/src/pair_zero.cpp
index e330ee0361..787ed29935 100644
--- a/src/pair_zero.cpp
+++ b/src/pair_zero.cpp
@@ -30,7 +30,10 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairZero::PairZero(LAMMPS *lmp) : Pair(lmp), coeffflag(1) {}
+PairZero::PairZero(LAMMPS *lmp) : Pair(lmp) {
+  coeffflag=1;
+  writedata=1;
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -65,7 +68,7 @@ void PairZero::allocate()
   memory->create(setflag,n+1,n+1,"pair:setflag");
   for (int i = 1; i <= n; i++)
     for (int j = i; j <= n; j++)
-      setflag[i][j] = 1;
+      setflag[i][j] = 0;
 
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
   memory->create(cut,n+1,n+1,"pair:cut");
@@ -88,10 +91,12 @@ void PairZero::settings(int narg, char **arg)
 
   // reset cutoffs that have been explicitly set
 
-  int i,j;
-  for (i = 1; i <= atom->ntypes; i++)
-    for (j = i+1; j <= atom->ntypes; j++)
-         cut[i][j] = cut_global;
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        cut[i][j] = cut_global;
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -116,6 +121,7 @@ void PairZero::coeff(int narg, char **arg)
   for (int i = ilo; i <= ihi; i++) {
     for (int j = MAX(jlo,i); j <= jhi; j++) {
       cut[i][j] = cut_one;
+      setflag[i][j] = 1;
       count++;
     }
   }
@@ -203,3 +209,25 @@ void PairZero::read_restart_settings(FILE *fp)
   MPI_Bcast(&coeffflag,1,MPI_INT,0,world);
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairZero::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d\n",i);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairZero::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g\n",i,j,cut[i][j]);
+}
+
+
diff --git a/src/pair_zero.h b/src/pair_zero.h
index b0994deef8..4fb4747e9e 100644
--- a/src/pair_zero.h
+++ b/src/pair_zero.h
@@ -46,6 +46,8 @@ class PairZero : public Pair {
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
 
  protected:
   double cut_global;