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.
-
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.