def writeSummaryFiles(self,
csvOnly=False, includeTests=False):
# write feedback files for current RIDL job. if csvOnly is True then
# ONLY csv files will be output from the run (i.e. no html summary
# file and no plots)
self.logFile.writeToLog(str='\n**** RIDL FEEDBACK ****\n')
# retrieve list of atom objects from .pkl file
self.logFile.writeToLog(
str='Metric data retrieved from pkl file:\n' +
'\t{}'.format(self.pklDataFile))
# retrieve the combinedAtoms object from the pkl file
combinedAtoms = retrieveGenericObject(fileName=self.pklDataFile)
if not includeTests:
outputDir = self.dir + 'RIDL-metrics/'
provideFeedback(csvOnly=csvOnly, atmsObjs=combinedAtoms,
logFile=self.logFile, outputDir=outputDir,
doses=self.getDoses(), pklSeries=self.pklDataFile,
inputDir=self.mapProcessDir,
densMaps=self.name2.split(','),
initialPDB=self.name1, normSet=self.normSet,
inclFCmetrics=self.includeFCmaps())
else:
furtherAnalysis(csvOnly=csvOnly, atmsObjs=combinedAtoms,
logFile=self.logFile, outputDir=outputDir,
doses=self.getDoses(), normSet=self.normSet,
pklSeries=self.pklDataFile,
inputDir=self.mapProcessDir,
pdbNames=self.name2, initialPDB=self.name1,
inclFCmetrics=self.includeFCmaps())
def PDBmulti_retrieve(self):
# retrieve list of atom objects from .pkl file
self.fillerLine(blank = True)
txt = 'Retrieving per-atom damage metric information from '+\
' .pkl file for each dataset within damage series.'
self.logFile.writeToLog(str = txt)
txt = 'Input pkl file for data retrieval chosen from input file:\n'+\
'\t{}'.format(self.pklSeries)
self.logFile.writeToLog(str = txt)
# retrieve the combinedAtoms object from the pkl file
self.combinedAtoms = retrieveGenericObject(fileName = self.outputDir+self.pklSeries)
def PDBmulti_retrieve(self):
self.titleCaption('Atom List Retrieval')
print 'Input pkl file for data retrieval chosen from input file:'
print '\t{}'.format(self.outputDir+self.pklSeries)
# retrieve the combinedAtoms object from the pkl file
self.combinedAtoms = retrieveGenericObject(self.outputDir+self.pklSeries)
