Index

_

__init__() (fpfunctions.app_io.CifReaderWriter method) (fpfunctions.app_io.IrfIO method) (fpfunctions.app_io.MicIO method) (fpfunctions.app_io.PcrIO method) (fpfunctions.app_io.PrfIO method) (fpfunctions.app_io.SumIO method) (fpfunctions.calculators.PeakFindCalculator method) (fpfunctions.client.Client method) (fpfunctions.client.ClientOptimade method) (fpfunctions.signals.DiffractionSignal method) _abc_impl (fpfunctions.app_io.DiffractionIO attribute) (fpfunctions.app_io.DiffractionIOD1AD2B attribute) (fpfunctions.app_io.DiffractionIOD1BD20 attribute) (fpfunctions.app_io.DiffractionIODMC attribute) (fpfunctions.app_io.DiffractionIOFree attribute) (fpfunctions.app_io.DiffractionIOSocabim attribute) (fpfunctions.app_io.DiffractionIOXrdML attribute) (fpfunctions.app_io.DiffractionIOXYS attribute)

_asdict() (fpfunctions.client.Provider method) _build_custom_optimade_filter() (fpfunctions.client.Client static method) _edit_size_anisotropy() (fpfunctions.app_io.PcrIO method) _edit_strain_anisotropy() (fpfunctions.app_io.PcrIO method) _field_defaults (fpfunctions.client.Provider attribute) _fields (fpfunctions.client.Provider attribute) _get_data_summary() (fpfunctions.app_io.CifReaderWriter method) _get_id_from_resource() (fpfunctions.client.ClientOptimade static method) _get_json() (fpfunctions.client.ClientOptimade method) _get_size_anisotropy() (fpfunctions.app_io.PcrIO method) _get_strain_anisotropy() (fpfunctions.app_io.PcrIO method) _make() (fpfunctions.client.Provider class method) _parse_mp_hm_symbol() (fpfunctions.app_io.CifReaderWriter static method) _parse_provider() (fpfunctions.client.ClientOptimade method) _replace() (fpfunctions.client.Provider method) _run_optimade_client() (fpfunctions.client.Client method) _validate_provider() (fpfunctions.client.ClientOptimade method)

A

add_anchor_point() (fpfunctions.signals.DiffractionSignal method) add_anisotropic_site() (fpfunctions.app_io.PcrIO method) add_bvs() (fpfunctions.app_io.PcrIO method) add_bvs_ions() (fpfunctions.app_io.PcrIO method) add_limits() (fpfunctions.app_io.PcrIO method) add_peaks() (fpfunctions.signals.DiffractionSignal method) add_phase() (fpfunctions.app_io.PcrIO method) add_phase_commands() (fpfunctions.app_io.PcrIO method)

add_phase_more() (fpfunctions.app_io.PcrIO method) add_phshifts() (fpfunctions.app_io.PcrIO method) add_restraint() (fpfunctions.app_io.PcrIO method) add_site_phase() (fpfunctions.app_io.PcrIO method) add_size_model() (fpfunctions.app_io.PcrIO method) add_strain_model() (fpfunctions.app_io.PcrIO method) aliases (fpfunctions.client.ClientOptimade attribute) anchor_points (fpfunctions.signals.DiffractionSignal attribute) asym (fpfunctions.app_io.IrfIO attribute)

B

background (fpfunctions.app_io.PcrIO attribute) (fpfunctions.signals.DiffractionSignal attribute)

BackgroundCalculator (class in fpfunctions.calculators) BackgroundType (class in fpfunctions.app_io) base_url (fpfunctions.client.Provider attribute)

C

calculate_background_asls() (fpfunctions.calculators.BackgroundCalculator method) calculate_background_manual() (fpfunctions.calculators.BackgroundCalculator method) calculate_peaks_intens() (fpfunctions.calculators.PeakFindCalculator method) CHEBYSHEV (fpfunctions.app_io.BackgroundType attribute), [1] check_exist() (fpfunctions.app_io.DiffractionIO static method) check_implemented() (fpfunctions.app_io.IODiffractionFactory static method) check_phase_exists() (fpfunctions.app_io.PcrIO method) check_whitespace() (fpfunctions.app_io.PcrIO static method) chtm (fpfunctions.app_io.IrfIO attribute)

CifReaderWriter (class in fpfunctions.app_io) clean_cifs() (fpfunctions.app_io.CifReaderWriter static method) clear_fix_vary_commands() (fpfunctions.app_io.PcrIO method) Client (class in fpfunctions.client) ClientOptimade (class in fpfunctions.client) count_limits() (fpfunctions.app_io.PcrIO method) count_restraint() (fpfunctions.app_io.PcrIO method) count_site_phase() (fpfunctions.app_io.PcrIO method) custom_pcr (fpfunctions.app_io.PcrIO attribute)

D

data (fpfunctions.app_io.CifReaderWriter attribute) describe() (fpfunctions.client.ClientOptimade method) description (fpfunctions.client.Provider attribute) diffraction (fpfunctions.signals.DiffractionSignal attribute) DiffractionIO (class in fpfunctions.app_io) DiffractionIOD1AD2B (class in fpfunctions.app_io)

DiffractionIOD1BD20 (class in fpfunctions.app_io) DiffractionIODMC (class in fpfunctions.app_io) DiffractionIOFree (class in fpfunctions.app_io) DiffractionIOSocabim (class in fpfunctions.app_io) DiffractionIOXrdML (class in fpfunctions.app_io) DiffractionIOXYS (class in fpfunctions.app_io) DiffractionSignal (class in fpfunctions.signals)

E

edit_background_code() (fpfunctions.app_io.PcrIO method) edit_flags_global() (fpfunctions.app_io.PcrIO method) edit_flags_phase() (fpfunctions.app_io.PcrIO method) edit_fromcif2pcr_to_custom() (fpfunctions.app_io.PcrIO method) edit_profile_phase() (fpfunctions.app_io.PcrIO method)

edit_shifts_global() (fpfunctions.app_io.PcrIO method) edit_site_phase() (fpfunctions.app_io.PcrIO method) error (fpfunctions.app_io.CifReaderWriter attribute) exclude_patterns() (fpfunctions.app_io.PcrIO method) excluded (fpfunctions.app_io.PrfIO attribute) expand_chebyshev_polinomial() (fpfunctions.app_io.PcrIO static method)

F

factory_method() (fpfunctions.app_io.IODiffractionFactory class method) filename (fpfunctions.signals.DiffractionSignal attribute) fmt (fpfunctions.signals.DiffractionSignal attribute) format_element_strings() (fpfunctions.app_io.PcrIO static method) FOURIER (fpfunctions.app_io.BackgroundType attribute), [1] fpfunctions.app_io module

fpfunctions.calculators module fpfunctions.client module fpfunctions.signals module from_file() (fpfunctions.signals.DiffractionSignal class method)

G

geometry (fpfunctions.signals.DiffractionSignal attribute) get_anchor_points() (fpfunctions.signals.DiffractionSignal method) get_background() (fpfunctions.app_io.PcrIO method) get_background_asls() (fpfunctions.signals.DiffractionSignal method) get_background_in_peak_pos() (fpfunctions.signals.DiffractionSignal method) get_background_manual() (fpfunctions.signals.DiffractionSignal method) get_excluded() (fpfunctions.app_io.PcrIO method) get_flags_global() (fpfunctions.app_io.PcrIO method) get_flags_phase() (fpfunctions.app_io.PcrIO method) get_id_with_filter() (fpfunctions.client.ClientOptimade method) get_init_oxistate() (fpfunctions.app_io.PcrIO method) get_irf() (fpfunctions.app_io.PcrIO method)

get_laue() (fpfunctions.app_io.PcrIO method) get_limits() (fpfunctions.app_io.PcrIO method) get_names() (fpfunctions.app_io.PcrIO method) get_patt_num() (fpfunctions.app_io.PcrIO method) get_peaks_intens() (fpfunctions.signals.DiffractionSignal method) get_phase() (fpfunctions.app_io.PcrIO method) get_phase_volume() (fpfunctions.app_io.PcrIO method) get_profile_phase() (fpfunctions.app_io.PcrIO method) get_restraint() (fpfunctions.app_io.PcrIO method) get_shifts_global() (fpfunctions.app_io.PcrIO method) get_site_phase() (fpfunctions.app_io.PcrIO method) get_urls() (fpfunctions.client.Client method)

H

homepage (fpfunctions.client.Provider attribute)

I

ilo (fpfunctions.app_io.IrfIO attribute) IODiffractionFactory (class in fpfunctions.app_io) irf (fpfunctions.signals.DiffractionSignal attribute)

irf_res (fpfunctions.signals.DiffractionSignal attribute) irf_url (fpfunctions.app_io.IrfIO attribute) IrfIO (class in fpfunctions.app_io)

J

jobid (fpfunctions.app_io.MicIO attribute) (fpfunctions.app_io.PcrIO attribute) (fpfunctions.app_io.PrfIO attribute) (fpfunctions.app_io.SumIO attribute)

jobpath (fpfunctions.app_io.PrfIO attribute) jobt (fpfunctions.app_io.IrfIO attribute)

M

max_anchor_points (fpfunctions.signals.DiffractionSignal attribute) MicIO (class in fpfunctions.app_io) module fpfunctions.app_io fpfunctions.calculators fpfunctions.client fpfunctions.signals

multipattern (fpfunctions.app_io.PcrIO attribute)

N

name (fpfunctions.client.Provider attribute)

nphase (fpfunctions.app_io.PrfIO attribute)

O

option_ilo (fpfunctions.signals.DiffractionSignal attribute)

optional_ilo (fpfunctions.app_io.IrfIO attribute)

P

parse_all_info() (fpfunctions.app_io.SumIO method) parse_cell_params() (fpfunctions.app_io.SumIO method) parse_chi2() (fpfunctions.app_io.SumIO method) parse_r_bragg() (fpfunctions.app_io.SumIO method) parse_rwp() (fpfunctions.app_io.SumIO method) parse_volume_fractions() (fpfunctions.app_io.SumIO method) path (fpfunctions.app_io.MicIO attribute) (fpfunctions.app_io.PcrIO attribute) (fpfunctions.app_io.SumIO attribute) patterns (fpfunctions.app_io.PrfIO attribute) PcrIO (class in fpfunctions.app_io) PeakFindCalculator (class in fpfunctions.calculators)

peaks (fpfunctions.calculators.PeakFindCalculator attribute) (fpfunctions.signals.DiffractionSignal attribute) peaks_idx (fpfunctions.calculators.PeakFindCalculator attribute) (fpfunctions.signals.DiffractionSignal attribute) POINTS (fpfunctions.app_io.BackgroundType attribute), [1] prefix (fpfunctions.client.Provider attribute) prepare_buf() (fpfunctions.app_io.PcrIO method) prepare_c2pcr() (fpfunctions.app_io.PcrIO method) PrfIO (class in fpfunctions.app_io) process_peaks() (fpfunctions.calculators.PeakFindCalculator method) prof (fpfunctions.app_io.IrfIO attribute) Provider (class in fpfunctions.client)

R

radiation (fpfunctions.signals.DiffractionSignal attribute) read_asym() (fpfunctions.app_io.IrfIO method) read_cthm() (fpfunctions.app_io.IrfIO method) read_custom_pcr() (fpfunctions.app_io.PcrIO method) read_custom_pcr_multipattern() (fpfunctions.app_io.PcrIO method) read_custom_pcr_singlepattern() (fpfunctions.app_io.PcrIO method) read_data() (fpfunctions.app_io.PrfIO method) read_file() (fpfunctions.app_io.IrfIO method) read_from_dir() (fpfunctions.app_io.CifReaderWriter method) read_fromfile() (fpfunctions.app_io.DiffractionIO method) (fpfunctions.app_io.DiffractionIOD1AD2B method) (fpfunctions.app_io.DiffractionIOD1BD20 method) (fpfunctions.app_io.DiffractionIODMC method) (fpfunctions.app_io.DiffractionIOFree method) (fpfunctions.app_io.DiffractionIOSocabim method) (fpfunctions.app_io.DiffractionIOXrdML method) (fpfunctions.app_io.DiffractionIOXYS method) (fpfunctions.app_io.MicIO method) read_geom() (fpfunctions.app_io.IrfIO method) read_hm_symbol() (fpfunctions.app_io.PcrIO method) read_ids() (fpfunctions.app_io.PcrIO method) read_jobt() (fpfunctions.app_io.IrfIO method) read_prof() (fpfunctions.app_io.IrfIO method) read_res() (fpfunctions.app_io.IrfIO method) read_rkk() (fpfunctions.app_io.IrfIO method) read_site_elements() (fpfunctions.app_io.PcrIO method) read_site_labels() (fpfunctions.app_io.PcrIO method) read_thrg() (fpfunctions.app_io.IrfIO method) read_wavelength() (fpfunctions.app_io.IrfIO method) reflections (fpfunctions.app_io.PrfIO attribute) reformat_atom_keys() (fpfunctions.app_io.PcrIO method) reformat_phase_keys() (fpfunctions.app_io.PcrIO method) refresh_aliases() (fpfunctions.client.ClientOptimade method) remove_anchor_point() (fpfunctions.signals.DiffractionSignal method) remove_anchor_points_in_range() (fpfunctions.signals.DiffractionSignal method)

remove_anisotropic_site() (fpfunctions.app_io.PcrIO method) remove_background() (fpfunctions.app_io.PcrIO method) remove_bvs() (fpfunctions.app_io.PcrIO method) remove_bvs_ions() (fpfunctions.app_io.PcrIO method) remove_excluded() (fpfunctions.app_io.PcrIO method) remove_limits() (fpfunctions.app_io.PcrIO method) remove_limits_one() (fpfunctions.app_io.PcrIO method) remove_peak() (fpfunctions.signals.DiffractionSignal method) remove_phase() (fpfunctions.app_io.PcrIO method) remove_phase_more() (fpfunctions.app_io.PcrIO method) remove_phshifts() (fpfunctions.app_io.PcrIO method) remove_restraint() (fpfunctions.app_io.PcrIO method) remove_restraint_one() (fpfunctions.app_io.PcrIO method) remove_selected_anchor_points() (fpfunctions.signals.DiffractionSignal method) remove_selected_peaks() (fpfunctions.signals.DiffractionSignal method) remove_site_phase() (fpfunctions.app_io.PcrIO method) remove_sites() (fpfunctions.app_io.PcrIO method) remove_size_model() (fpfunctions.app_io.PcrIO method) remove_strain_model() (fpfunctions.app_io.PcrIO method) remove_zero_more() (fpfunctions.app_io.PcrIO method) replace_background() (fpfunctions.app_io.PcrIO method) replace_bvs_anions() (fpfunctions.app_io.PcrIO method) replace_bvs_cations() (fpfunctions.app_io.PcrIO method) replace_excluded() (fpfunctions.app_io.PcrIO method) replace_global_fix() (fpfunctions.app_io.PcrIO method) replace_global_vary() (fpfunctions.app_io.PcrIO method) replace_irf() (fpfunctions.app_io.PcrIO method) replace_limits() (fpfunctions.app_io.PcrIO method) replace_names() (fpfunctions.app_io.PcrIO method) replace_phase_commands() (fpfunctions.app_io.PcrIO method) replace_restraint_coeff() (fpfunctions.app_io.PcrIO method) replace_restraint_vals() (fpfunctions.app_io.PcrIO method) replace_zero_more() (fpfunctions.app_io.PcrIO method) res (fpfunctions.app_io.IrfIO attribute) rkk (fpfunctions.app_io.IrfIO attribute)

S

save_background() (fpfunctions.app_io.PcrIO method) select_anchor_point() (fpfunctions.signals.DiffractionSignal method) select_anchor_points_in_range() (fpfunctions.signals.DiffractionSignal method) select_peak() (fpfunctions.signals.DiffractionSignal method)

select_peaks_in_range() (fpfunctions.signals.DiffractionSignal method) set_correct_spc() (fpfunctions.app_io.PcrIO method) set_zero_spc() (fpfunctions.app_io.PcrIO method) SumIO (class in fpfunctions.app_io) summary (fpfunctions.app_io.CifReaderWriter attribute)

T

thrg (fpfunctions.app_io.IrfIO attribute) transform_anchor_to_cheb() (fpfunctions.app_io.PcrIO method)

transform_cheb_to_anchor() (fpfunctions.app_io.PcrIO method) transform_cheb_to_background() (fpfunctions.app_io.PcrIO method)

W

wave (fpfunctions.app_io.IrfIO attribute) wavelength (fpfunctions.signals.DiffractionSignal attribute)

write_pcr_custom() (fpfunctions.app_io.PcrIO method) write_pcr_custom_multipattern() (fpfunctions.app_io.PcrIO method) write_pcr_custom_singlepattern() (fpfunctions.app_io.PcrIO method)

Y

Yb (fpfunctions.calculators.PeakFindCalculator attribute)

Yr (fpfunctions.calculators.PeakFindCalculator attribute)

Z

zerovalue (fpfunctions.app_io.PrfIO attribute)