Template testing #53
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Template testing #53
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There were a bunch of extra properties in the structures in templates.mae that weren't doing anything. Also, the titles of many templates weren't very useful in specifying what the template actually means.
This is mostly to make the file a little shorter for humans to read. But together with the previous commit, does same some kb of data.
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great and much needed test, Dan, thanks! I'm not surprised that some templates don't match themselves (which means they are useless at the moment) because at some point we moved the checking for templates down the list as a last resort strategy. By the time it gets there the ring system has been already simplified and reduced to a smaller subset and therefore doesn't match the original template. I'm not sure about performance, but we probably should look for a template as a first strategy, it certainly would improve quality for templated or template-containing molecules |
Adds a test that when coordgen is run on the template files, the templates are actually used. Does this by reading the template files into molecules and then running generateCoordinates(). It looks like the template matching code adds the "rigid" property to any atom that had matched a template, so that's what is checked here.
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Oh, this is not about performance. I was making some changes and wanted to make sure that I don't break template use. I also wanted template use to be run under valgrind. |
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Relates to issue #52.
This adds a test that runs coordgen on the template file to see whether the templates are used. This is done by checking the
rigidatom property. I can't just compare coordinates, because coordgen scales everything by a factor of 50.Required for work on #52 and #53. @ZontaNicola , I'd love feedback about whether this is a sane or meaningful test.