def exercise_xds_ccp4a(): command_line_args = [ 'pipeline=3di', 'nproc=1', 'scaler=ccp4a', 'trust_beam_centre=True', data_dir] expected_data_files = [ 'AUTOMATIC_DEFAULT_free.mtz', 'AUTOMATIC_DEFAULT_scaled.sca', 'AUTOMATIC_DEFAULT_scaled_unmerged.mtz', 'AUTOMATIC_DEFAULT_scaled_unmerged.sca'] run_xia2_tolerant("X4_wide.ccp4a", command_line_args, expected_data_files=expected_data_files)
def exercise_xds(): command_line_args = ['pipeline=3di', 'nproc=1', 'trust_beam_centre=True', 'read_all_image_headers=False', data_dir] expected_data_files = [ 'AUTOMATIC_DEFAULT_free.mtz', 'AUTOMATIC_DEFAULT_scaled.sca', 'AUTOMATIC_DEFAULT_scaled_unmerged.mtz', 'AUTOMATIC_DEFAULT_scaled_unmerged.sca'] run_xia2_tolerant("X4_wide.xds", command_line_args, expected_data_files=expected_data_files)
def exercise_xds_ccp4a(): command_line_args = [ 'pipeline=3di', 'scaler=ccp4a', 'nproc=1', 'njob=2', 'mode=parallel', 'trust_beam_centre=True', data_dir] expected_data_files = [ 'AUTOMATIC_DEFAULT_free.mtz', 'AUTOMATIC_DEFAULT_scaled_WAVE2.sca', 'AUTOMATIC_DEFAULT_scaled_unmerged_WAVE1.sca', 'AUTOMATIC_DEFAULT_scaled_unmerged_WAVE2.sca', 'AUTOMATIC_DEFAULT_scaled_WAVE1.sca', 'AUTOMATIC_DEFAULT_scaled_unmerged_WAVE1.mtz', 'AUTOMATIC_DEFAULT_scaled_unmerged_WAVE2.mtz'] run_xia2_tolerant("mad_example.ccp4a", command_line_args, expected_data_files=expected_data_files)
def exercise_xds_split(): tmp_dir = os.path.abspath(open_tmp_directory()) xinfo_file = os.path.join(tmp_dir, 'split.xinfo') with open(xinfo_file, 'wb') as f: print >> f, split_xinfo_template command_line_args = ['pipeline=3di', 'nproc=1', 'njob=2', 'mode=parallel', 'trust_beam_centre=True', 'xinfo=%s' %xinfo_file] expected_data_files = [ 'AUTOMATIC_DEFAULT_free.mtz', 'AUTOMATIC_DEFAULT_scaled.sca', 'AUTOMATIC_DEFAULT_scaled_unmerged.mtz', 'AUTOMATIC_DEFAULT_scaled_unmerged.sca'] run_xia2_tolerant("X4_wide_split.xds", command_line_args, expected_data_files=expected_data_files)