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Feature #2137

Preliminary refactoring of constraints and update machinery.

Added by Michael Shirts over 2 years ago.

Status:
New
Priority:
Normal
Category:
mdrun
Target version:
Difficulty:
uncategorized
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Description

As per Mark Abraham, preliminary refactoring of the constraints or update machinery, with a view to evolving a more consistent C API for the various pieces that will make a more manageable transition to some kind of C++ interface e.g. IConstraintAlgorithm.

Setting up even a C-style object that has all the data that's currently passed on the command line would be a useful improvement, so that the calls to shake, settle and lincs can have the same signature.

To be updated with more details over the next bit.

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