This PR fixes #186 by updating sire.morph.create_from_pertfile so that the element1 property of the perturbable molecule is correct. Here, the property is inferred from the ambertype1 property using Element.biological_element. I've added a test to make sure that the property is set correctly.
I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
I confirm that I have added a changelog entry to the changelog (we will add a link to this PR as part of the review): [y]
I confirm that I have permission to release this code under the GPL3 license: [y]
This PR fixes #186 by updating
sire.morph.create_from_pertfileso that theelement1property of the perturbable molecule is correct. Here, the property is inferred from theambertype1property usingElement.biological_element. I've added a test to make sure that the property is set correctly.develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]Suggested reviewers:
@chryswoods