dials.export format=shelx: Increase number of decimal places in .ins file #2624
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| @@ -156,13 +156,13 @@ def _write_ins(experiment_list, best_unit_cell, ins_file): | |||
| f"TITL {sg.type().number()} in {sg.type().lookup_symbol().replace(' ','')}\n" | |||
| ) | |||
| f.write( | |||
| "CELL {:8.5f} {:8.4f} {:8.4f} {:8.4f} {:8.3f} {:8.3f} {:8.3f}\n".format( | |||
| "CELL {:7.5f} {:9.5f} {:9.5f} {:9.5f} {:8.4f} {:8.4f} {:8.4f}\n".format( | |||
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I wonder if we should check the number of digits needed to express the unit cell and derive the format accordingly?
i.e. just saying if it does have a crazy unit cell like 10, 10, 1001, 90, 90, 90 we could probably drop the precision by 1dp.
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Probably the correct behaviour is to check the esds to determine the precision required. I don't believe any of the SHELXx programs require fixed-width here? As mentioned I copied the formatting from some examples of XPREP output.
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From what I can find online it seems that .ins files are read in free format by most (all?) shelx programs
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ok so we should use format_float_with_standard_uncertainty() from dxtbx https://github.com/dials/dxtbx/blob/bb9337281e21a069cd57fd5c033fa1a1f8caf4a7/src/dxtbx/util/__init__.py#L35
to get the precision required?
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Personally I think matching the XPREP output would be fine rather than adding extra complexity
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There's a spurious ❌. Merging as-is, any future work on adaptive precisions could go in a new PR |
…file (dials#2624) For `dials.export format=shelx` include one more decimal place in CELL and ZERR instructions, to match XPREP output
Fixes #2621
Format of
.insfile taken from screenshots inXPREPtutorials and matches the 3DED Biotin tutorial.