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(60) Powder indexing; final call on pdCIF 1.0
- To: COMCIFS@iucr.ac.uk
- Subject: (60) Powder indexing; final call on pdCIF 1.0
- From: bm
- Date: Fri, 14 Mar 1997 10:43:16 GMT
Dear Colleagues D59.1 Powder indexing --------------------- In response to Robin Shirley's indexing proposals, which I posted last time, Brian T. has already been in correspondence, and I reproduce below part of the letter he wrote to Robin at the end of January. On this basis I propose that we proceed with the approval for version 1.0 without additional indexing terms, but remain open to the submission of a revised proposal, taking Brian's suggestions into account, for inclusion in version 1.1. On Jan 29, 5:40pm, Brian H. Toby wrote: > > Robin, > I would like to also ask you a bit more about the indexing terms you would > like to see added. I think that it makes sense to have a _pd_indexing_ section > of definitions added to the dictionary. This will probably be a fair amount of > work, so this may be best done in a later version of the dictionary. For now, > here are the definitions used for the peak section (as they appear in the > actual CIF dictionary). (omitted) > _pd_proc_quadr_Q > > As we discussed this summer, I would prefer not to include the d-star-squared > value, as the peak d-space is already present and two are easily > interconverted. > > _pd_index_appendix > > Could we use _pd_peak_special_details for this purpose? > > _pd_proc_index_merit > > We have tried to avoid "catchall" definitions like this. I would prefer to > have a set of definitions: _pd_index_FOM_ (e.g. _pd_index_FOM_M20) with formal > definitions for each different indexing figure of merit. What do you think? > Would you want to prepare a set of definitions at some point? In the short > term, I would suggest having FOM values listed in _pd_peak_special_details as > ASCII text as: > ; Not indexed by ITO. Indexed by TREOR, FOM=26.27 (M20). Unindexed peak at > 21.1 degrees might be ... > ; > > _pd_peak_index_status > > I can see two possible directions here. One is to use the existing _pd_peak_id > code. Note how one can search the peak table to see if a peak is singly or > multiply indexed. I could add to the definition for _pd_peak_id that the value > "?" (CIF for unknown) is to be used for the id where peaks are not indexed. > The other choice would be to add a new entry. My preference would be > _pd_peak_indexed which would have values s, m, u, or e for single, multiple, > unindexed and excluded. I prefer the former of the two choices, but will > follow your preference. > > Looking forward to your input, > > Brian Version 0.996 of the powder dictionary is now on the web; this differs from the previous version 0.995 only in the alphabetic reorganisation of terms within each thematic group. For those who are gluttons for detail, I append to this message a list of the new order of data blocks. Beyond any minor changes to grammar and punctuation that might occur in a final copyediting pass, I consider this version now complete and grant my own formal approval; I invite a similar affirmation from those few of our full members who have yet to send in their agreement. Regards Brian Appendix: Ordered list of data blocks in version 0.996 data_pd_block_[pd] data_pd_block_diffractogram_id data_pd_block_id data_pd_meas_[pd] data_pd_meas_2theta_fixed data_pd_meas_2theta_range_ data_pd_meas_2theta_scan data_pd_meas_angle_ data_pd_meas_counts_ data_pd_meas_datetime_initiated data_pd_meas_detector_id data_pd_meas_info_author_address data_pd_meas_info_author_email data_pd_meas_info_author_fax data_pd_meas_info_author_name data_pd_meas_info_author_phone data_pd_meas_intensity_ data_pd_meas_number_of_points data_pd_meas_position data_pd_meas_rocking_angle data_pd_meas_rocking_axis data_pd_meas_scan_method data_pd_meas_special_details data_pd_meas_step_count_time data_pd_meas_time_of_flight data_pd_meas_units_of_intensity data_pd_calib_[pd] data_pd_calib_2theta_ data_pd_calib_detector_id data_pd_calib_detector_response data_pd_calib_std_external_ data_pd_calib_std_internal_mass_% data_pd_calib_std_internal_name data_pd_calibration_conversion_eqn data_pd_calibration_special_details data_pd_spec_[pd] data_pd_spec_description data_pd_spec_mount_mode data_pd_spec_mounting data_pd_spec_orientation data_pd_spec_preparation data_pd_spec_shape data_pd_spec_size_ data_pd_spec_special_details data_pd_instr_[pd] data_pd_instr_2theta_monochr_ data_pd_instr_beam_size_ data_pd_instr_cons_illum_flag data_pd_instr_cons_illum_len data_pd_instr_dist_ data_pd_instr_divg_ax_ data_pd_instr_divg_eq_ data_pd_instr_geometry data_pd_instr_location data_pd_instr_monochr_ data_pd_instr_slit_ax_ data_pd_instr_slit_eq_ data_pd_instr_soller_ax_ data_pd_instr_soller_eq_ data_pd_instr_source_size_ data_pd_instr_special_details data_pd_instr_var_illum_len data_pd_proc_[pd] data_pd_proc_2theta_corrected data_pd_proc_2theta_range_ data_pd_proc_d_spacing data_pd_proc_energy_ data_pd_proc_info_author_address data_pd_proc_info_author_email data_pd_proc_info_author_fax data_pd_proc_info_author_name data_pd_proc_info_author_phone data_pd_proc_info_data_reduction data_pd_proc_info_datetime data_pd_proc_info_excluded_regions data_pd_proc_info_special_details data_pd_proc_intensity_ data_pd_proc_number_of_points data_pd_proc_recip_len_Q data_pd_proc_wavelength data_pd_proc_ls_[pd] data_pd_proc_ls_background_function data_pd_proc_ls_peak_cutoff data_pd_proc_ls_pref_orient_corr data_pd_proc_ls_prof_ data_pd_proc_ls_profile_function data_pd_proc_ls_special_details data_pd_proc_ls_weight data_pd_calc_[pd] data_pd_calc_intensity_ data_pd_calc_method data_pd_peak_[pd] data_pd_peak_2theta_ data_pd_peak_d_spacing data_pd_peak_id data_pd_peak_intensity data_pd_peak_pk_height data_pd_peak_special_details data_pd_peak_wavelength_id data_pd_peak_width_2theta data_pd_peak_width_d_spacing data_pd_phase_[pd] data_pd_phase_block_id data_pd_phase_id data_pd_phase_mass_% data_pd_phase_name data_pd_refln_[pd] data_pd_refln_peak_id data_pd_refln_phase_id data_pd_refln_wavelength_id data_pd_prep_[pd] data_pd_prep_conditions data_pd_prep_cool_rate data_pd_prep_pressure data_pd_prep_temperature data_pd_char_[pd] data_pd_char_atten_coef_mu_ data_pd_char_colour data_pd_char_particle_morphology data_pd_char_special_details ########################################################################
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