Skip to content
GitLab
Commit 0e6743c8 authored by Berk Onat's avatar Berk Onat
Browse files

Removed unnecessary comments in SMs

parent b23cc99a
Hide whitespace changes
Inline Side-by-side
parser/parser-amber/AMBERParser.py
View file @ 0e6743c8
......@@ -200,9 +200,9 @@ class AMBERParser(AmberC.AMBERParserBase):
for fileItem in self.fileDict:
if (self.fileDict[fileItem].fileSupplied and
self.fileDict[fileItem].activeInfo):
# First check topology file
# First, check topology file
topoformat = self.topologyFileHandler(fileItem)
# Second check trajectory file
# Second, check trajectory file
trajformat = self.trajectoryFileHandler(fileItem, topoformat)
if self.topology:
self.topologyTable, self.topologyBonds = self.topology.to_dataframe()
......@@ -467,7 +467,6 @@ class AMBERParser(AmberC.AMBERParserBase):
section_sampling_Dict = get_updateDictionary(self, 'sampling')
updateDict = {
'startSection' : [['section_sampling_method']],
#'muteSections' : [['section_system']],
'dictionary' : section_sampling_Dict
}
#self.secSamplingGIndex = backend.openSection("section_sampling_method")
......@@ -492,7 +491,6 @@ class AMBERParser(AmberC.AMBERParserBase):
'startSection' : [
['section_topology']],
'muteSections' : [['section_sampling_method']],
#'muteSections' : [['section_method']],
'dictionary' : section_topology_Dict
}
self.metaStorage.update(updateDict)
......@@ -604,7 +602,6 @@ class AMBERParser(AmberC.AMBERParserBase):
'startSection' : [
['section_energy_van_der_Waals']],
'muteSections' : [['section_sampling_method']],
#'muteSections' : [['section_method']],
'dictionary' : section_singlevdw_Dict
}
self.secVDWGIndex = backend.superBackend.openSection("section_energy_van_der_Waals")
......@@ -618,7 +615,6 @@ class AMBERParser(AmberC.AMBERParserBase):
'startSection' : [
['section_single_configuration_calculation']],
'muteSections' : [['section_sampling_method']],
#'muteSections' : [['section_method']],
'dictionary' : section_singlecalc_Dict
}
self.metaStorage.update(updateDict)
......@@ -905,7 +901,7 @@ class AMBERParser(AmberC.AMBERParserBase):
startReStr=r"\s*--{5}--*\s*|\s*Flags:",
endReStr=r"\s*--{5}--*\s*2\.\s*CONTROL\s*",
forwardMatch=True,
# subFlags=SM.SubFlags.Unordered,
#subFlags=SM.SubFlags.Unordered,
subMatchers=[
SM(r"\|\s*Flags\s*:\s*(?P<x_amber_parm_flags>[0-9a-zA-Z]+)?\s*$"),
SM(r"\s*getting\s*new\s*box\s*info\s*from\s*(?:bottom\s*of\s*|netcdf)(?P<x_amber_mdin_finline>[0-9a-zA-Z]+)\s*(file)?\s*",
......@@ -932,7 +928,7 @@ class AMBERParser(AmberC.AMBERParserBase):
mdoutSubMatcher = SM(name='mdoutKeywords',
startReStr=r"\s*General\s*flags:",
forwardMatch=True,
# subFlags=SM.SubFlags.Unordered,
#subFlags=SM.SubFlags.Unordered,
subMatchers=mdoutKeywordsSimpleMatchers
)
......@@ -940,20 +936,15 @@ class AMBERParser(AmberC.AMBERParserBase):
# submatcher for MD
mddataNameList=getList_MetaStrInDict(self.mddataDict)
MDSubMatcher = SM(name='MDStep',
# startReStr=r"\s*(?:NSTEP\s*=|NSTEP\s*ENERGY\s*RMS)",
startReStr=r"\s*(?:NSTEP\s*=|NSTEP\s*ENERGY\s*RMS\s*)",
# endReStr=r"\s*(?:FINAL\s*RESULTS|A\sV\sE\sR\sA\sG\sE\sS\s*O\sV\sE\sR)",
# sections=['x_amber_section_single_configuration_calculation'],
#sections = ['section_method','section_single_configuration_calculation'],
#sections=['section_single_configuration_calculation', 'section_system'],
#endReStr=r"\s*(?:FINAL\s*RESULTS|A\sV\sE\sR\sA\sG\sE\sS\s*O\sV\sE\sR)",
forwardMatch=True,
subMatchers=[
# SM(startReStr=(r"\s*(?:" +
SM(startReStr=(r"\s*(?:(?:" +
'|'.join(["%s" % (cName) for cName in mddataNameList]) +
"AMBER)\s*=\s*|NSTEP\s*ENERGY\s*RMS\s*)(?:'|\")?" +
"(?P<x_amber_mdin_finline>[\-+0-9.:a-zA-Z]+)(?:'|\")?\s*,?"),
# endReStr=r"\s*(?:FINAL\s*RESULTS|A\sV\sE\sR\sA\sG\sE\sS\s*O\sV\sE\sR)",
#endReStr=r"\s*(?:FINAL\s*RESULTS|A\sV\sE\sR\sA\sG\sE\sS\s*O\sV\sE\sR)",
coverageIgnore=True,
adHoc=lambda p:
self.adHoc_read_namelist_stop_parsing(p,
......@@ -965,7 +956,6 @@ class AMBERParser(AmberC.AMBERParserBase):
onlyCaseSensitive=True,
stopOnFirstLine=False)
)
#geometryMDSubMatcher
])
########################################
......@@ -1008,19 +998,14 @@ class AMBERParser(AmberC.AMBERParserBase):
SM(name='SingleConfigurationCalculationWithSystemDescription',
startReStr=r"\s*4\.\s*RESULTS",
endReStr=r"\s*(?:FINAL\s*RESULTS|A\sV\sE\sR\sA\sG\sE\sS\s*O\sV\sE\sR)",
#repeats=True,
forwardMatch=True,
#sections=['section_single_configuration_calculation'],
subMatchers=[
# the actual section for a single configuration calculation starts here
SM(name='SingleConfigurationCalculation',
startReStr=r"\s*(?:NSTEP\s*=|NSTEP\s*ENERGY\s*RMS\s*)",
# endReStr=r"\s*(?:FINAL\s*RESULTS|A\sV\sE\sR\sA\sG\sE\sS\s*O\sV\sE\sR)",
#endReStr=r"\s*(?:FINAL\s*RESULTS|A\sV\sE\sR\sA\sG\sE\sS\s*O\sV\sE\sR)",
repeats=True,
forwardMatch=True,
#sections=['section_system', 'section_single_configuration_calculation'],
#sections = ['section_method','section_single_configuration_calculation'],
#sections=['section_single_configuration_calculation', 'section_system'],
sections=['section_single_configuration_calculation'],
subMatchers=[
# MD
......
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment