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Replace custom rotation and vector code by boost.qvm #2289

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fweik opened this issue Sep 30, 2018 · 0 comments · Fixed by #4031
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Replace custom rotation and vector code by boost.qvm #2289

fweik opened this issue Sep 30, 2018 · 0 comments · Fixed by #4031
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fweik commented Sep 30, 2018 •
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boost.qvm has most of the vector/matrix/quaternion methods that we need. With this we could drop most of our own quaternion and vector code, plus we would gain more things, like matrix-vector ops. Boost.qvm can work with out types by providing some simple template specializations, so this could be rolled out gradually and easily.

This would need to increase the required boost version to 1.62.0.
@fweik fweik changed the title Replace custo rotation and vector code by boost.qvm Replace custom rotation and vector code by boost.qvm Sep 30, 2018
@jngrad jngrad mentioned this issue Sep 12, 2019
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bors bot added a commit that referenced this issue Oct 15, 2019
@bors @jngrad @KaiSzuttor
Merge #3164 #3245
054183b 
3164: Separate quaternion algebra from particle rotation r=fweik a=jngrad

Description of changes:
- extract quaternion algebra from the `particle_data.hpp` and `rotation.hpp` files
   - removes code duplication caused by a (now resolved) circular dependency (see #3157)
   - makes it possible to replace the quaternion code by a dedicated library, e.g. [boost:qvm::quat](https://www.boost.org/doc/libs/1_68_0/libs/qvm/doc/index.html) or [boost::math::quaternion](https://www.boost.org/doc/libs/1_62_0/libs/math/doc/html/quaternions.html) in the core (see #2289), [rowan](https://rowan.readthedocs.io/en/latest/) in the interface (see #2964)
- simplify code around call sites using Vector4d arithmetic, `std::tuple`, Particle references
- documentation cleanup

3245: Fix thermostat and integrator checkpointing r=KaiSzuttor a=jngrad

The checkpointing mechanism silently broke in 4.1 for the SD and NPT integrators and LB and NPT thermostats. This was fixed, and now all integrators and thermostats checkpoints are tested in CI.

Co-authored-by: Jean-Noël Grad <jgrad@icp.uni-stuttgart.de>
Co-authored-by: Kai Szuttor <kai@icp.uni-stuttgart.de>
@KaiSzuttor KaiSzuttor self-assigned this Dec 4, 2020
@KaiSzuttor KaiSzuttor mentioned this issue Dec 8, 2020
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@kodiakhq kodiakhq bot closed this as completed in #4031 Dec 10, 2020
kodiakhq bot added a commit that referenced this issue Dec 10, 2020
@kodiakhq
Introduce boost qvm and a Quaternion type (#4031)
9d2d8aa 
Fixes #2289
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Introduce boost qvm and a Quaternion type KaiSzuttor/espresso
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