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NMPP
FaVAD
Commits
97d75161
Commit
97d75161
authored
Apr 16, 2020
by
Michele Compostella
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Added QUIP software and fixed writing of dist_difference.dat
parent
27cd13d9
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2
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sample/FaVAD.py
sample/FaVAD.py
+1
-1
software/QUIP.tar.gz
software/QUIP.tar.gz
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sample/FaVAD.py
View file @
97d75161
...
...
@@ -183,7 +183,7 @@ for i in range(0,num_atom):
dist_diff_sia
.
append
(
math
.
sqrt
(
sum
(
yi
**
2
for
yi
in
diff_sia
[
i
,:])))
dist_diff_ntv
.
append
(
math
.
sqrt
(
sum
(
yi
**
2
for
yi
in
diff_ntv
[
i
,:])))
dist_diff_tpa
.
append
(
math
.
sqrt
(
sum
(
yi
**
2
for
yi
in
diff_tpa
[
i
,:])))
ddiff
.
write
(
"{0:<3} {1:.10f} {
1:.10f} {1:.10f} {1
:.10f}
\n
"
.
format
(
i
+
1
,
dist_diff_dfa
[
i
],
dist_diff_sia
[
i
],
dist_diff_ntv
[
i
],
dist_diff_tpa
[
i
]))
ddiff
.
write
(
"{0:<3} {1:.10f} {
2:.10f} {3:.10f} {4
:.10f}
\n
"
.
format
(
i
+
1
,
dist_diff_dfa
[
i
],
dist_diff_sia
[
i
],
dist_diff_ntv
[
i
],
dist_diff_tpa
[
i
]))
ddiff
.
close
()
print
(
'Results are given in: '
+
str
(
param
[
'OUTPUT_PATH'
])
+
'dist_difference.dat'
)
print
()
...
...
software/QUIP.tar.gz
0 → 100644
View file @
97d75161
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