Commit 2b3c8829 authored by Berk Onat's avatar Berk Onat

Added meta info for number of parameter files

parent 142035dd
Pipeline #23915 failed with stage
in 10 minutes and 51 seconds
......@@ -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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