ifs = DatasetReaderCube("ifs") ifs.promote_parameter("data_in", promoted_name="in", title="System Input OERecord", description="OERecord file name") confGather = ConformerGatheringData("Gathering Conformer Records") ligTrajCube = ParallelConfTrajsToLigTraj("ConfTrajsToLigTraj") ligMMPBSA = ParallelConcatenateTrajMMPBSACube('ConcatenateTrajMMPBSACube') ofs = DatasetWriterCube('ofs', title='OFS-Success') ofs.promote_parameter("data_out", promoted_name="out", title="System Output OERecord", description="OERecord file name") fail = DatasetWriterCube('fail', title='Failures') fail.promote_parameter("data_out", promoted_name="fail") job.add_cubes(ifs, confGather, ligTrajCube, ligMMPBSA, ofs, fail) ifs.success.connect(confGather.intake) confGather.success.connect(ligTrajCube.intake) ligTrajCube.success.connect(ligMMPBSA.intake) ligMMPBSA.success.connect(ofs.intake) ligMMPBSA.failure.connect(fail.intake) if __name__ == "__main__": job.run()
from {{cookiecutter.module_name}} import MyCube # Declare and document floe my_floe = WorkFloe('my_floe', title="My Floe") my_floe.description = "Outputs the input records unchanged unless the parameter is set to false, in which case nothing " \ "is outputted" my_floe.classification = [["Examples"]] my_floe.tags = ["Examples", "I didn't edit the tags"] # Declare Cubes input_cube = DatasetReaderCube('input_cube') switch_cube = MyCube('switch_cube') output_cube = DatasetWriterCube('output_cube') # Add cubes to floe my_floe.add_cube(input_cube) my_floe.add_cube(switch_cube) my_floe.add_cube(output_cube) # Promote parameters input_cube.promote_parameter('data_in', promoted_name='in', title='Input data set of records') switch_cube.promote_parameter('switch', promoted_name='switch', title="Switch controlling Output") output_cube.promote_parameter('data_out', promoted_name='out', title='Output File of Molecules') input_cube.success.connect(switch_cube.intake) switch_cube.success.connect(output_cube.intake) if __name__ == "__main__": my_floe.run()