#
Outputs:
--------
ofs (.oedb file): file of the MD results with Interaction Energy results.
"""
job.uuid = "a73059bd-25e6-47f3-b2d2-56474c439417"
ifs = DatasetReaderCube("ifs")
ifs.promote_parameter("data_in",
promoted_name="in",
title="System Input OERecord",
description="OERecord file name")
scube = ParallelTrajInteractionEnergyCube("TrajInteractionEnergyCube")
ofs = DatasetWriterCube('ofs', title='OFS-Success')
ofs.promote_parameter("data_out",
promoted_name="out",
title="System Output OERecord",
description="OERecord file name")
job.add_cubes(ifs, scube, ofs)
ifs.success.connect(scube.intake)
scube.success.connect(ofs.intake)
if __name__ == "__main__":
job.run()
job.tags = [tag for lists in job.classification for tag in lists]
# Ligand setting
iMDInput = DatasetReaderCube("MDInputReader", title="MD Input Reader")
iMDInput.promote_parameter("data_in",
promoted_name="in",
title="MD Input Dataset",
description="MD Input Dataset")
# This Cube is necessary for the correct work of collection and shard
coll_open = CollectionSetting("OpenCollection", title="Open Collection")
coll_open.set_parameters(open=True)
trajCube = ParallelTrajToOEMolCube("TrajToOEMolCube",
title="Trajectory To OEMols")
IntECube = ParallelTrajInteractionEnergyCube("TrajInteractionEnergyCube",
title="MM Energies")
PBSACube = ParallelTrajPBSACube("TrajPBSACube", title="PBSA Energies")
trajproc_group = ParallelCubeGroup(cubes=[trajCube, IntECube, PBSACube])
job.add_group(trajproc_group)
confGather = ConformerGatheringData("Gathering Conformer Records",
title="Gathering Conformer Records")
catLigTraj = ParallelConfTrajsToLigTraj("ConfTrajsToLigTraj",
title="Combine Pose Trajectories")
catLigMMPBSA = ParallelConcatenateTrajMMPBSACube(
'ConcatenateTrajMMPBSACube', title="Concatenate MMPBSA Energies")
clusCube = ParallelClusterOETrajCube("ClusterOETrajCube", title="Clustering")
clusPop = ParallelClusterPopAnalysis('ClusterPopAnalysis',
title="Clustering Analysis")
clusOEMols = ParallelMakeClusterTrajOEMols('MakeClusterTrajOEMols',