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Description of the Change
We were previously selecting the number of conformers from the last iteration of the BIC loop, because a "else break" had been commented and removed.
As such, every MIQP was performed 5 times (redundantly!), and the last MIQP iteration was the one that made it through (threshold/tdmin = 0.2).
This PR implements the desired behaviour. It calculates the MIQP solutions for all thresholds, and then chooses the solution with lowest BIC.
Discussion points
The number of conformers selected is drastically decreased, and two tests fail: ones which check that the provided examples return an expected number of conformers. These two examples return only one rotamer each now. I do not know why.
Pull Request Checklist
devbranch?Exceptions will be made for urgent bugfixes.
dev?If not, please rebase your PR onto the most recent
devtip.Explain to a new user by completing the sentence: 'This PR will: ...'
Description of the Change
We were previously selecting the number of conformers from the last iteration of the BIC loop, because a "else break" had been commented and removed. As such, every MIQP was performed 5 times (redundantly!), and the last MIQP iteration was the one that made it through (threshold/tdmin = 0.2).
This PR implements the desired behaviour. It calculates the MIQP solutions for all thresholds, and then chooses the solution with lowest BIC.
Discussion points
The number of conformers selected is drastically decreased, and two tests fail: ones which check that the provided examples return an expected number of conformers. These two examples return only one rotamer each now. I do not know why.
Release Notes