From 9e03bf7db993ded945ac9e3a853e93814d349905 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 1 Sep 2018 19:12:46 -0400
Subject: [PATCH] make USER-DIFFRACTION input example fully consistent with
output and remove additional input file
---
examples/USER/diffraction/BulkNi.in | 5 ++--
examples/USER/diffraction/Output/BulkNi.in | 35 ----------------------
2 files changed, 3 insertions(+), 37 deletions(-)
delete mode 100644 examples/USER/diffraction/Output/BulkNi.in
diff --git a/examples/USER/diffraction/BulkNi.in b/examples/USER/diffraction/BulkNi.in
index 0fa9c1b74c..8315e57750 100644
--- a/examples/USER/diffraction/BulkNi.in
+++ b/examples/USER/diffraction/BulkNi.in
@@ -17,8 +17,9 @@ atom_modify sort 0 0
compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo
-compute SAED all saed 0.0251 Ni Kmax 0.85 Zone 1 0 0 c 0.025 0.025 0.025 &
- dR_Ewald 0.05 echo manual
+compute SAED all saed 0.0251 Ni Kmax 0.85 &
+ Zone 0 0 0 c 0.025 0.025 0.025 &
+ dR_Ewald 0.01 echo manual
fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] &
mode vector file $A.hist.xrd
diff --git a/examples/USER/diffraction/Output/BulkNi.in b/examples/USER/diffraction/Output/BulkNi.in
deleted file mode 100644
index 8315e57750..0000000000
--- a/examples/USER/diffraction/Output/BulkNi.in
+++ /dev/null
@@ -1,35 +0,0 @@
-variable A string bulkNi
-log $A.log
-
-boundary p p p
-
-units metal
-timestep 0.001
-
-lattice fcc 3.52
-region box block 0 20 0 20 0 20
-create_box 1 box
-create_atoms 1 box
-
-pair_style none
-mass * 58.71
-atom_modify sort 0 0
-
-compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo
-
-compute SAED all saed 0.0251 Ni Kmax 0.85 &
- Zone 0 0 0 c 0.025 0.025 0.025 &
- dR_Ewald 0.01 echo manual
-
-fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] &
- mode vector file $A.hist.xrd
-
-fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed
-
-dump 1 all custom 1 $A.dump id x y z
-run 0
-
-unfix 1
-unfix 2
-uncompute XRD
-uncompute SAED
--
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