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Feature minimise#162

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chryswoods wants to merge 9 commits intodevelOpenBioSim/sire:develfrom feature_minimiseOpenBioSim/sire:feature_minimiseCopy head branch name to clipboard

+1,101-595

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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  chryswoods

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  179aca2

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

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  chryswoods

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  f871eea

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

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  chryswoods

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  2e58816

Commits on Feb 11, 2024

• Minimising is working well - optimising now

  chryswoods

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  2b1cf2a

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

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  chryswoods

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  519e4d5

Commits on Feb 12, 2024

• Added docs about how to generate the SireOpenMM wrappers

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  chryswoods

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  49ca5d7

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

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  chryswoods

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  a7cc5a2

Commits on Feb 13, 2024

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

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  chryswoods

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  c4ab9b0

• Switched back to double precision for the minimisation algorithm

  chryswoods

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