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

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.m2io_to_mae(m2io_string, outmae='out.mae')

Convert m2io_string stored in DB_V2 back to mae file. Only a single structure is stored as m2io_string in DB_V2.

schrodinger.test.stu.outcomes.custom.ffld_workups.compare_m2io_strings(test_m2io_string, ref_m2io_string)

Compare mae information stored as m2io strings in database.

schrodinger.test.stu.outcomes.custom.ffld_workups.compare_ffb_sql(check_dbfile, reference_dbfile)

Compares ‘ffb’ tables only, not ‘meta’ tables.

schrodinger.test.stu.outcomes.custom.ffld_workups.compare_ffbuilder_mae_files(check, reference, *properties, **tolerances)

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)

Compares individual OPLS parameter files.

schrodinger.test.stu.outcomes.custom.ffld_workups.compare_ffb_proj_zip(check, reference)

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)

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