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Feature minimise#163

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chryswoods merged 14 commits intodevelOpenBioSim/sire:develfrom feature_minimiseOpenBioSim/sire:feature_minimiseCopy head branch name to clipboardFeb 19, 2024

Commits

Commits on Feb 10, 2024

• Fixed some bugs in how the levers were printing to the screen, plus fixed a bug

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• Working on automatically running minimisation a sufficient number of times to find a stable

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• Working on extracting more information from the minimiser and being more robust

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Commits on Feb 11, 2024

• Minimising is working well - optimising now

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• Optimised the OpenMM minimisation code and making it more robust.

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Commits on Feb 12, 2024

• Added docs about how to generate the SireOpenMM wrappers

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• Hopefully fixed compile on Linux. Also added more attempts and more debugging info

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Commits on Feb 13, 2024

• Exposed all of the new controls and parameters for the ratchetted

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• Switched back to double precision for the minimisation algorithm

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Commits on Feb 14, 2024

• Working on handling algorithm failures - WIP

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Commits on Feb 15, 2024

• WIP - Adding logging to the minimiser

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• Tuned the parameters and logging. This seems to stably minimise more things.

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Commits on Feb 17, 2024

• More work making the minimizer more robust

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• More robustness improvement, including better detection of NaN energies

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