From c643389ec4db55b77a789afa38a3a6f4d95a2d2c Mon Sep 17 00:00:00 2001
From: Stephen Sanderson <stephen.sanderson@uq.edu.au>
Date: Wed, 17 Mar 2021 10:01:45 +1000
Subject: [PATCH] Treat extra_dof as system-wide in compute_array for
 consistency, and include fix_dof

---
 src/compute_temp_profile.cpp | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp
index 5f95ef29e5..5bb415f5ed 100644
--- a/src/compute_temp_profile.cpp
+++ b/src/compute_temp_profile.cpp
@@ -333,11 +333,15 @@ void ComputeTempProfile::compute_array()
 
   MPI_Allreduce(tbin,tbinall,nbins,MPI_DOUBLE,MPI_SUM,world);
 
-  int nper = domain->dimension;
+  double totcount = 0.0;
   for (i = 0; i < nbins; i++) {
     array[i][0] = binave[i][ncount-1];
+    totcount += array[i][0];
+  }
+  double nper = domain->dimension - (extra_dof + fix_dof)/totcount;
+  for (i = 0; i < nbins; i++) {
     if (array[i][0] > 0.0) {
-      dof = nper*array[i][0] - extra_dof;
+      dof = nper*array[i][0] - domain->dimension;
       if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
       else tfactor = 0.0;
       array[i][1] = tfactor*tbinall[i];