if __name__ == '__main__':
""" Run write function from command line.
Input is projectDir NmrCalcRun.IDstring
projectDir must contain the desired project (and no others)
NmrCalcRun.IDstring is of the form
'%s+%s' % (NmrCalcStore.guid, Run.serial)
"""
from memops.general import Io as genIo
if len(sys.argv) >= 3:
# set up input
junk, projectDir, nmrCalcRunId = sys.argv
if len(sys.argv) >= 4:
targetDir = sys.argv[3]
else:
targetDir = None
#intIo.prepareStdWmsRun(pluginName, projectDir, nmrCalcRunId, targetDir)
# NB necessary.
# As side effect prints message that passes newCalcId to WMS Java
nmrCalcRun = intIo.getNmrCalcRun(projectDir, nmrCalcRunId, pluginName)
else:
#print "Usage: write projectDir NmrCalcRun.IDstring"
print "Usage: write projectDir NmrCalcRun.IDstring targetDir(optional)"
details=docTemplate % ss)
# Make Nmr.StructureCalculation
nmrProject = nmrCalcRun.nmrCalcStore.nmrProject
nmrCalcRun.structureGeneration = nmrProject.newStructureGeneration(
generationType='denovo', name='CSRosetta', structureEnsemble=ensemble)
if __name__ == '__main__':
""" Run read function from command line.
Input is projectDir NmrCalcRun.IDstring, Rosetta.outputdir
projectDir must contain the desired project (and no others)
NmrCalcRun.IDstring is of the form
'%s+%s' % (NmrCalcStore.guid, Run.serial)
"""
if len(sys.argv) == 4:
# set up input
junk, projectDir, nmrCalcRunId, rosettaDir = sys.argv
nmrCalcRun = intIo.getNmrCalcRun(projectDir, nmrCalcRunId)
if nmrCalcRun is None:
print "No NmrCalcRun found. Aborting"
else:
read(nmrCalcRun, rosettaDir)
nmrCalcRun.root.saveModified()
else:
print "Usage: read projectDir NmrCalcRun.IDstring RosettaDataDir"