schrodinger.test.stu.outcomes.custom.ffld_workups module

Special STU workups for testing the OPLS force field and FFBuilder.

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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.

schrodinger.test.stu.outcomes.custom.ffld_workups.compare_OPLS_DIR(check, reference, v_term_tol=0.0)[source]

Compares force field builder project output OPLS_DIR directories. Currently this only compares the OPLS3e f16_utt.dat files.