schrodinger.application.watermap.watermap_inp module¶
This is a class that generates watermap input files and runs them through jobcontrol. This also supports all the options in GUI.
Copyright Schrodinger, LLC. All rights reserved.
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schrodinger.application.watermap.watermap_inp.print_deprecate(option, opt, value, parser)¶
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class
schrodinger.application.watermap.watermap_inp.WaterMapInput(protein_st, ligand_st, **kwargs)¶ Bases:
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__init__(protein_st, ligand_st, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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update(**kwargs)¶ updates states of options
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reorder_solute(st)¶ reorder atoms so that the very first atom is located close to origin to prevent solute to be shifted to other images.
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createTip4pFfio(ct)¶
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make_canonical_solvent(st)¶ Fix atomic order to O H H
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prepareStructures()¶ Prepare -solute, -protein, -ligand.mae files.
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writeMSJ()¶ Write multisim file
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write(jobname, suffix='maegz', hostname=None, cpus=None)¶ Call all write functions
Parameters: - jobname (str) – The name of the job in the command example
- suffix (str) – The file extension for the input file
- hostname (str) – The name of the host in the command example
- cpus (int) – The number of cpus in the command example
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run(jobname, host, cpu)¶ Run WaterMap Job
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schrodinger.application.watermap.watermap_inp.main(opt)¶