Replace PD_AMORPHOUS with PD_AMORPHOUS_PEAK#158
Replace PD_AMORPHOUS with PD_AMORPHOUS_PEAK#158rowlesmr wants to merge 8 commits intoCOMCIFS:masterfrom
PD_AMORPHOUS with PD_AMORPHOUS_PEAK#158Conversation
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Is it possible to add a method to give point-wise contributions of an amorphous phase to a diffractogram? |
Ah! Forgot... already possible through |
Co-authored-by: Antanas Vaitkus <antanas.vaitkus90@gmail.com>
…ybe it would make sense to change this to Code as well
and also, already defined in |
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See my very belated comment on #129. Sorry for taking so long. |
| extracted from the measured or, if present, the processed diffractogram. | ||
| Each peak in this table will have a unique label | ||
| (see _pd_amorphous.peak_id). | ||
| Each peak in will have a unique label (see _pd_amorphous.id). |
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Is there a word missing after "in". Also, the _pd_amorphous.id does not seem to be defined anywhere.
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| The intensities given in this category must only be correct relative to each | ||
| other. In the most correct case, the intensities will represent structure | ||
| factor amplitudes, but this is not necessary |
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| factor amplitudes, but this is not necessary | |
| factor amplitudes, but this is not necessary. |
| loop_ | ||
| _pd_amorphous_peak.id | ||
| _pd_amorphous_peak.d_spacing | ||
| _pd_amorphous_peak.rel_intensity |
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This data name does not seem to be defined.
| _description.text | ||
| ; | ||
| Description of amorphous peak details that cannot otherwise be recorded | ||
| using other PD_AMORPHOUS data items. |
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| using other PD_AMORPHOUS data items. | |
| using other PD_AMORPHOUS_PEAK data items. |
| _definition.update 2023-06-18 | ||
| _description.text | ||
| ; | ||
| List of peak_overall id values (_pd_peak_overall.id) associated with this |
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| List of peak_overall id values (_pd_peak_overall.id) associated with this | |
| List of PD_PEAK_OVERALL id values (_pd_peak_overall.id) associated with this |
3 participants
will close #129
PD_AMORPHOUSwas insufficient to describe the same amorphous phase being present in more that one diffractogram; it could only link to peaks and diffractograms. The new category gives amorphous peak positions and intensities, and links them to actual instansiations by PD_PEAK in diffractograms.Essentially, an amorphous phase has peak positions and intensities, widths are an implementation detail, which is the same as how crystalline phases work.