Package schrodinger :: Package application :: Package glide :: Package packages :: Module driver :: Class DockingDriver

Class DockingDriver

object --+
         |
        DockingDriver

Driver for distributing a docking job.

Instance Methods

__init__(self, keywords, jobname, options)
x.__init__(...) initializes x; see help(type(x)) for signature

run(self)

setUp(self)

postProcess(self)

storeCommandLine(self)

setRestartCount(self)

setupInputs(self)

registerLogFiles(self)

setupGrids(self)
Extract the contents of the grid archive to a temporary directory if the subjobs will be running locally.

setupSubjobs(self)

writeGlideInputFiles(self)

runSubjobs(self)

incorporateSubjob(self, subjob)

checkIfAllLigsDone(self)

writePoses(self)

writeSkippedLigs(self)

concatenateVcsm(self)

computeCpuTime(self)

reportCpuTime(self)

archiveAndCleanup(self)

createArchives(self)

concatenateLogs(self)

archivePoses(self)

archiveSubjobs(self)

cleanUp(self)

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

Inherited from object: __class__

Method Details

x.__init__(...) initializes x; see help(type(x)) for signature

Property Details