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parser-namd
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nomad-lab
parser-namd
Commits
2b3c8829
Commit
2b3c8829
authored
Jan 22, 2018
by
Berk Onat
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Added meta info for number of parameter files
parent
142035dd
Pipeline
#23915
failed with stage
in 10 minutes and 51 seconds
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parser/parser-namd/NAMDParser.py
parser/parser-namd/NAMDParser.py
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parser/parser-namd/NAMDParser.py
View file @
2b3c8829
...
...
@@ -272,6 +272,13 @@ class NAMDParser(SmartParser.ParserBase):
self
.
metaStorage
.
updateBackend
(
backend
.
superBackend
,
startsection
=
[
PARSERTAG
+
'_section_control_parameters'
],
autoopenclose
=
False
)
nparms
=
0
nparmKey
=
isMetaStrInDict
(
"PARAMETERS"
,
self
.
cntrlDict
)
if
nparmKey
is
not
None
:
if
self
.
cntrlDict
[
nparmKey
].
activeInfo
:
nparms
=
np
.
array
(
self
.
cntrlDict
[
nparmKey
].
value
).
shape
[
0
]
if
nparms
>
0
:
backend
.
superBackend
.
addValue
(
PARSERTAG
+
"_inout_control_number_of_parameters"
,
int
(
nparms
))
# NAMD prints the initial and final energies to the log file.
# The total number of MD steps in NAMD is nsteps irrelevant
# to the number of steps in log file of energy file (.edr)
...
...
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