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nomad-lab
parser-tinker
Commits
ceb30afd
Commit
ceb30afd
authored
Apr 10, 2018
by
Berk Onat
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Adding restricted_uri info.
parent
8eae4ba5
Pipeline
#27138
failed with stage
in 7 minutes and 30 seconds
Changes
2
Pipelines
1
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2 changed files
with
585 additions
and
270 deletions
+585
-270
parser/parser-tinker/TINKERDictionary.py
parser/parser-tinker/TINKERDictionary.py
+45
-0
parser/parser-tinker/TINKERParser.py
parser/parser-tinker/TINKERParser.py
+540
-270
No files found.
parser/parser-tinker/TINKERDictionary.py
View file @
ceb30afd
...
...
@@ -643,6 +643,49 @@ def get_updateDictionary(self, defname):
activeSections
=
[
'section_energy_van_der_Waals'
]
),
}
# Info for section_restricted_uri
restrictions
=
{
'number_of_restricted_uri_files'
:
MetaInfoMap
(
startpage
,
value
=
int
(
1
),
#autoSections=True,
activeInfo
=
True
,
activeSections
=
[
'section_restricted_uri'
]
),
'restricted_uri_files'
:
MetaInfoMap
(
startpage
,
#autoSections=True,
activeInfo
=
True
,
activeSections
=
[
'section_restricted_uri'
],
subfunction
=
{
'function'
:
self
.
parameter_file_name
,
'supportDict'
:
self
.
cntrlDict
,
},
),
'restricted_uri_license'
:
MetaInfoMap
(
startpage
,
value
=
'TINKER License'
,
#autoSections=True,
activeInfo
=
True
,
activeSections
=
[
'section_restricted_uri'
]
),
'restricted_uri_restriction'
:
MetaInfoMap
(
startpage
,
value
=
'any access'
,
#autoSections=True,
activeInfo
=
True
,
activeSections
=
[
'section_restricted_uri'
]
),
'restricted_uri_reason'
:
MetaInfoMap
(
startpage
,
value
=
'propriety license'
,
#autoSections=True,
activeInfo
=
True
,
activeSections
=
[
'section_restricted_uri'
]
),
'restricted_uri_issue_authority'
:
MetaInfoMap
(
startpage
,
value
=
'TINKER'
,
#autoSections=True,
activeInfo
=
True
,
activeSections
=
[
'section_restricted_uri'
]
),
}
# ------------------------------------------
# Definitions for section_frame_sequence
...
...
@@ -1289,6 +1332,8 @@ def get_updateDictionary(self, defname):
dictionary
=
topology
elif
defname
==
'singleconfcalc'
:
dictionary
=
singleconfcalc
elif
defname
==
'restrictions'
:
dictionary
=
restrictions
elif
defname
==
'frameseq'
:
dictionary
=
frameseq
elif
defname
==
'frameseqend'
:
...
...
parser/parser-tinker/TINKERParser.py
View file @
ceb30afd
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