schrodinger.test.stu.outcomes.custom.ffld_workups module¶
Special STU workups for testing the OPLS force field and FFBuilder.
Copyright Schrodinger LLC, All Rights Reserved.
- exception schrodinger.test.stu.outcomes.custom.ffld_workups.DBNotRecognizedError[source]¶
Bases:
ValueError- __init__(*args, **kwargs)¶
- args¶
- with_traceback()¶
Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
- schrodinger.test.stu.outcomes.custom.ffld_workups.compare_ffb_sql(check_dbfile, reference_dbfile)[source]¶
Compares ‘ffb’ tables only, not ‘meta’ tables.
- schrodinger.test.stu.outcomes.custom.ffld_workups.compare_ffbuilder_mae_files(check, reference, *properties, **tolerances)[source]¶
Compares maestro files output from ffbuilder jobs. This is effectively the same call as compare_mae_files, but handles encoded UTT properties.
- schrodinger.test.stu.outcomes.custom.ffld_workups.compare_parameter_files(check, reference, v_term_tol=0.0)[source]¶
Compares individual OPLS parameter files.
- schrodinger.test.stu.outcomes.custom.ffld_workups.compare_ffb_proj_zip(check, reference)[source]¶
Compares force field builder project directory archives, first unzipping them to separate subdirectories, and then comparing toplevel files listed in KNOWN_OUTPUT_FILES with the appropriate file comparison routine.