From 6ec2346ca0f06f62ca4de34a78dbf8c254b93327 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 12 Jul 2016 22:40:29 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15290
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_pe_atom.cpp | 11 +++++++++++
 src/compute_pe_atom.h   |  3 ++-
 2 files changed, 13 insertions(+), 1 deletion(-)

diff --git a/src/compute_pe_atom.cpp b/src/compute_pe_atom.cpp
index e157bf29fd..c04edb09f5 100755
--- a/src/compute_pe_atom.cpp
+++ b/src/compute_pe_atom.cpp
@@ -23,6 +23,8 @@
 #include "dihedral.h"
 #include "improper.h"
 #include "kspace.h"
+#include "modify.h"
+#include "fix.h"
 #include "memory.h"
 #include "error.h"
 
@@ -45,10 +47,12 @@ ComputePEAtom::ComputePEAtom(LAMMPS *lmp, int narg, char **arg) :
     pairflag = 1;
     bondflag = angleflag = dihedralflag = improperflag = 1;
     kspaceflag = 1;
+    fixflag = 1;
   } else {
     pairflag = 0;
     bondflag = angleflag = dihedralflag = improperflag = 0;
     kspaceflag = 0;
+    fixflag = 0;
     int iarg = 3;
     while (iarg < narg) {
       if (strcmp(arg[iarg],"pair") == 0) pairflag = 1;
@@ -57,6 +61,7 @@ ComputePEAtom::ComputePEAtom(LAMMPS *lmp, int narg, char **arg) :
       else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1;
       else if (strcmp(arg[iarg],"improper") == 0) improperflag = 1;
       else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1;
+      else if (strcmp(arg[iarg],"fix") == 0) fixflag = 1;
       else error->all(FLERR,"Illegal compute pe/atom command");
       iarg++;
     }
@@ -145,6 +150,12 @@ void ComputePEAtom::compute_peratom()
     for (i = 0; i < nkspace; i++) energy[i] += eatom[i];
   }
 
+  // add in per-atom contributions from relevant fixes
+  // always only for owned atoms, not ghost
+
+  if (fixflag && modify->n_thermo_energy_atom) 
+    modify->thermo_energy_atom(nlocal,energy);
+
   // communicate ghost energy between neighbor procs
 
   if (force->newton || (force->kspace && force->kspace->tip4pflag))
diff --git a/src/compute_pe_atom.h b/src/compute_pe_atom.h
index 453cd9823a..924399e867 100755
--- a/src/compute_pe_atom.h
+++ b/src/compute_pe_atom.h
@@ -35,7 +35,8 @@ class ComputePEAtom : public Compute {
   double memory_usage();
 
  private:
-  int pairflag,bondflag,angleflag,dihedralflag,improperflag,kspaceflag;
+  int pairflag,bondflag,angleflag,dihedralflag,improperflag;
+  int kspaceflag,fixflag;
   int nmax;
   double *energy;
 };