API Reference

This section provides detailed API documentation for the FullProfAPP Python modules.

Modules

• app_io
  • DiffractionIO
    • DiffractionIO.check_exist()
    • DiffractionIO.read_fromfile()
    • DiffractionIO._abc_impl
  • DiffractionIOXYS
    • DiffractionIOXYS.read_fromfile()
    • DiffractionIOXYS._abc_impl
  • DiffractionIOFree
    • DiffractionIOFree.read_fromfile()
    • DiffractionIOFree._abc_impl
  • DiffractionIOSocabim
    • DiffractionIOSocabim.read_fromfile()
    • DiffractionIOSocabim._abc_impl
  • DiffractionIOXrdML
    • DiffractionIOXrdML.read_fromfile()
    • DiffractionIOXrdML._abc_impl
  • DiffractionIOD1AD2B
    • DiffractionIOD1AD2B.read_fromfile()
    • DiffractionIOD1AD2B._abc_impl
  • DiffractionIOD1BD20
    • DiffractionIOD1BD20.read_fromfile()
    • DiffractionIOD1BD20._abc_impl
  • DiffractionIODMC
    • DiffractionIODMC.read_fromfile()
    • DiffractionIODMC._abc_impl
  • IODiffractionFactory
    • IODiffractionFactory.factory_method()
    • IODiffractionFactory.check_implemented()
  • CifReaderWriter
    • CifReaderWriter.data
    • CifReaderWriter.error
    • CifReaderWriter.summary
    • CifReaderWriter.__init__()
    • CifReaderWriter.clean_cifs()
    • CifReaderWriter._parse_mp_hm_symbol()
    • CifReaderWriter.read_from_dir()
    • CifReaderWriter._get_data_summary()
  • IrfIO
    • IrfIO.res
    • IrfIO.jobt
    • IrfIO.wave
    • IrfIO.thrg
    • IrfIO.prof
    • IrfIO.chtm
    • IrfIO.asym
    • IrfIO.rkk
    • IrfIO.ilo
    • IrfIO.optional_ilo
    • IrfIO.irf_url
    • IrfIO.__init__()
    • IrfIO.read_file()
    • IrfIO.read_res()
    • IrfIO.read_jobt()
    • IrfIO.read_wavelength()
    • IrfIO.read_thrg()
    • IrfIO.read_prof()
    • IrfIO.read_cthm()
    • IrfIO.read_asym()
    • IrfIO.read_rkk()
    • IrfIO.read_geom()
  • BackgroundType
    • BackgroundType.POINTS
    • BackgroundType.CHEBYSHEV
    • BackgroundType.FOURIER
    • BackgroundType.POINTS
    • BackgroundType.CHEBYSHEV
    • BackgroundType.FOURIER
  • PcrIO
    • PcrIO.custom_pcr
    • PcrIO.multipattern
    • PcrIO.path
    • PcrIO.background
    • PcrIO.jobid
    • PcrIO.__init__()
    • PcrIO.prepare_buf()
    • PcrIO.prepare_c2pcr()
    • PcrIO.read_custom_pcr()
    • PcrIO.read_custom_pcr_singlepattern()
    • PcrIO.check_whitespace()
    • PcrIO.read_custom_pcr_multipattern()
    • PcrIO.save_background()
    • PcrIO.edit_fromcif2pcr_to_custom()
    • PcrIO.write_pcr_custom()
    • PcrIO.write_pcr_custom_singlepattern()
    • PcrIO.write_pcr_custom_multipattern()
    • PcrIO.exclude_patterns()
    • PcrIO.get_patt_num()
    • PcrIO.get_flags_global()
    • PcrIO.edit_flags_global()
    • PcrIO.get_shifts_global()
    • PcrIO.edit_shifts_global()
    • PcrIO.replace_zero_more()
    • PcrIO.remove_zero_more()
    • PcrIO.get_excluded()
    • PcrIO.replace_excluded()
    • PcrIO.remove_excluded()
    • PcrIO.get_background()
    • PcrIO.transform_anchor_to_cheb()
    • PcrIO.expand_chebyshev_polinomial()
    • PcrIO.transform_cheb_to_background()
    • PcrIO.transform_cheb_to_anchor()
    • PcrIO.replace_background()
    • PcrIO.remove_background()
    • PcrIO.edit_background_code()
    • PcrIO.get_irf()
    • PcrIO.replace_irf()
    • PcrIO.get_names()
    • PcrIO.replace_names()
    • PcrIO.read_ids()
    • PcrIO.read_site_labels()
    • PcrIO.read_site_elements()
    • PcrIO.remove_sites()
    • PcrIO.get_flags_phase()
    • PcrIO.edit_flags_phase()
    • PcrIO.add_phase_more()
    • PcrIO.remove_phase_more()
    • PcrIO.get_phase_volume()
    • PcrIO.add_phshifts()
    • PcrIO.remove_phshifts()
    • PcrIO.add_bvs()
    • PcrIO.remove_bvs()
    • PcrIO.get_init_oxistate()
    • PcrIO.format_element_strings()
    • PcrIO.add_bvs_ions()
    • PcrIO.remove_bvs_ions()
    • PcrIO.replace_bvs_cations()
    • PcrIO.replace_bvs_anions()
    • PcrIO.set_zero_spc()
    • PcrIO.set_correct_spc()
    • PcrIO.add_anisotropic_site()
    • PcrIO.remove_anisotropic_site()
    • PcrIO.get_profile_phase()
    • PcrIO.edit_profile_phase()
    • PcrIO._get_strain_anisotropy()
    • PcrIO._edit_strain_anisotropy()
    • PcrIO._get_size_anisotropy()
    • PcrIO._edit_size_anisotropy()
    • PcrIO.remove_size_model()
    • PcrIO.add_size_model()
    • PcrIO.remove_strain_model()
    • PcrIO.add_strain_model()
    • PcrIO.get_laue()
    • PcrIO.count_site_phase()
    • PcrIO.get_site_phase()
    • PcrIO.edit_site_phase()
    • PcrIO.add_site_phase()
    • PcrIO.remove_site_phase()
    • PcrIO.replace_global_vary()
    • PcrIO.replace_global_fix()
    • PcrIO.replace_phase_commands()
    • PcrIO.add_phase_commands()
    • PcrIO.clear_fix_vary_commands()
    • PcrIO.get_limits()
    • PcrIO.count_limits()
    • PcrIO.add_limits()
    • PcrIO.replace_limits()
    • PcrIO.remove_limits()
    • PcrIO.remove_limits_one()
    • PcrIO.get_restraint()
    • PcrIO.count_restraint()
    • PcrIO.add_restraint()
    • PcrIO.replace_restraint_vals()
    • PcrIO.replace_restraint_coeff()
    • PcrIO.remove_restraint()
    • PcrIO.remove_restraint_one()
    • PcrIO.read_hm_symbol()
    • PcrIO.check_phase_exists()
    • PcrIO.remove_phase()
    • PcrIO.get_phase()
    • PcrIO.add_phase()
    • PcrIO.reformat_phase_keys()
    • PcrIO.reformat_atom_keys()
  • MicIO
    • MicIO.path
    • MicIO.jobid
    • MicIO.__init__()
    • MicIO.read_fromfile()
  • SumIO
    • SumIO.path
    • SumIO.jobid
    • SumIO.__init__()
    • SumIO.parse_all_info()
    • SumIO.parse_cell_params()
    • SumIO.parse_rwp()
    • SumIO.parse_chi2()
    • SumIO.parse_volume_fractions()
    • SumIO.parse_r_bragg()
  • PrfIO
    • PrfIO.patterns
    • PrfIO.nphase
    • PrfIO.reflections
    • PrfIO.excluded
    • PrfIO.zerovalue
    • PrfIO.jobpath
    • PrfIO.jobid
    • PrfIO.__init__()
    • PrfIO.read_data()
• signals
  • DiffractionSignal
    • DiffractionSignal.diffraction
    • DiffractionSignal.anchor_points
    • DiffractionSignal.fmt
    • DiffractionSignal.filename
    • DiffractionSignal.wavelength
    • DiffractionSignal.irf
    • DiffractionSignal.irf_res
    • DiffractionSignal.radiation
    • DiffractionSignal.geometry
    • DiffractionSignal.option_ilo
    • DiffractionSignal.background
    • DiffractionSignal.peaks
    • DiffractionSignal.peaks_idx
    • DiffractionSignal.max_anchor_points
    • DiffractionSignal.from_file()
    • DiffractionSignal.add_anchor_point()
    • DiffractionSignal.remove_anchor_point()
    • DiffractionSignal.remove_selected_anchor_points()
    • DiffractionSignal.remove_anchor_points_in_range()
    • DiffractionSignal.select_anchor_point()
    • DiffractionSignal.select_anchor_points_in_range()
    • DiffractionSignal.get_anchor_points()
    • DiffractionSignal.get_background_manual()
    • DiffractionSignal.get_background_asls()
    • DiffractionSignal.get_peaks_intens()
    • DiffractionSignal.add_peaks()
    • DiffractionSignal.remove_peak()
    • DiffractionSignal.select_peak()
    • DiffractionSignal.select_peaks_in_range()
    • DiffractionSignal.remove_selected_peaks()
    • DiffractionSignal.get_background_in_peak_pos()
    • DiffractionSignal.__init__()
• calculators
  • BackgroundCalculator
    • BackgroundCalculator.calculate_background_asls()
    • BackgroundCalculator.calculate_background_manual()
  • PeakFindCalculator
    • PeakFindCalculator.Yb
    • PeakFindCalculator.Yr
    • PeakFindCalculator.peaks_idx
    • PeakFindCalculator.peaks
    • PeakFindCalculator.__init__()
    • PeakFindCalculator.process_peaks()
    • PeakFindCalculator.calculate_peaks_intens()
• client
  • Provider
    • Provider._asdict()
    • Provider._field_defaults
    • Provider._fields
    • Provider._make()
    • Provider._replace()
    • Provider.base_url
    • Provider.description
    • Provider.homepage
    • Provider.name
    • Provider.prefix
  • ClientOptimade
    • ClientOptimade.aliases
    • ClientOptimade.__init__()
    • ClientOptimade.describe()
    • ClientOptimade._get_json()
    • ClientOptimade.get_id_with_filter()
    • ClientOptimade._get_id_from_resource()
    • ClientOptimade._validate_provider()
    • ClientOptimade._parse_provider()
    • ClientOptimade.refresh_aliases()
  • Client
    • Client.__init__()
    • Client._build_custom_optimade_filter()
    • Client._run_optimade_client()
    • Client.get_urls()