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nomad-lab
parser-charmm
Commits
4c4660c9
Commit
4c4660c9
authored
Mar 31, 2018
by
Berk Onat
Browse files
Corrections added for meta info
parent
68150645
Pipeline
#26702
passed with stage
in 6 minutes and 22 seconds
Changes
1
Pipelines
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-charmm/CHARMMDictionary.py
View file @
4c4660c9
...
...
@@ -962,7 +962,7 @@ def get_updateDictionary(self, defname):
valtype
=
'int'
,
lookupdict
=
self
.
mddataDict
),
'x_charmm_frame_sequence_high_frequency_correction_total_energy
_energy
'
:
MetaInfoMap
(
startpage
,
'x_charmm_frame_sequence_high_frequency_correction_total_energy'
:
MetaInfoMap
(
startpage
,
activeSections
=
[
'section_frame_sequence'
],
depends
=
[{
'store'
:
'HFCTOTE'
}],
valtype
=
'float'
,
...
...
@@ -990,7 +990,7 @@ def get_updateDictionary(self, defname):
valtype
=
'int'
,
lookupdict
=
self
.
mddataDict
),
'x_charmm_frame_sequence_high_frequency_correction_energy
_energy
'
:
MetaInfoMap
(
startpage
,
'x_charmm_frame_sequence_high_frequency_correction_energy'
:
MetaInfoMap
(
startpage
,
activeSections
=
[
'section_frame_sequence'
],
depends
=
[{
'store'
:
'EHFCOR'
}],
valtype
=
'float'
,
...
...
@@ -1004,7 +1004,7 @@ def get_updateDictionary(self, defname):
valtype
=
'int'
,
lookupdict
=
self
.
mddataDict
),
'x_charmm_frame_sequence_virial_kinetic_energy
_energy
'
:
MetaInfoMap
(
startpage
,
'x_charmm_frame_sequence_virial_kinetic_energy'
:
MetaInfoMap
(
startpage
,
activeSections
=
[
'section_frame_sequence'
],
depends
=
[{
'store'
:
'VIRKE'
}],
valtype
=
'float'
,
...
...
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