Published November 10, 2020
| Version v1.5.3
Software
Open
pkienzle/periodictable: v1.5.3
Creators
- 1. Google
- 2. Enthought
Description
Documentation: http://periodictable.readthedocs.org
1.5.3 2020-11-04Known issues:
- Incoherent scattering computed for contrast matched mixture in D2O_sld(), differs from the value that would be computed for a compound with the same isotope proportions and density computed in neutron_sld(). This may change in a future release.
Breaking changes:
- Fix calculation of contrast match points for biomolecules. The old formula used the density of H2O for the D2O sld calculation.
- Modify biomolecule support to use H[1] rather than T for labile hydrogen. This will result in less error when the labile formula is used in lieu of the natural formula or the contrast-matched formula, and make it more obvious from glancing at the formula that labile hydrogen is present.
- Modify fasta.Molecule attributes, dropping Hmass and Hsld. Hnatural has been moved to natural_formula. The formula with labile hydrogen is stored in labile_formula, as well as formula as before.
New:
- Add replace() method to formula to allow isotope substitution.
- Add nsf.D2O_match() and nsf.D2O_sld() functions.
Modified:
- Neutron wavelength now defaults to 1.798 A when wavelength and energy are both None in neutron_sld() and neutron_scattering() rather than throwing an assertion error.
- table can be passed to neutron sld calculators as the source of isotope information when parsing the chemical formula.
- Switch unit test framework from nose to pytest.
- Update docs.
See README.rst for complete history.
Files
pkienzle/periodictable-v1.5.3.zip
Files
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Additional details
Related works
- Is supplement to
- https://github.com/pkienzle/periodictable/tree/v1.5.3 (URL)