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Optimize the fit gradients #729
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@HanatoK We don't currently have a CI job with Intel, but that compiler uses |
Thanks! I will try using the same way to apply __restrict. |
Awesome! I added an Intel oneAPI CI job in the meantime, which is overkill for just this PR but definitely was a missing feature otherwise. |
Wikipedia says "__restrict" is recognized by all three compilers. Let me try it.
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I think it is better to document how the fit gradients are computed so I tried my best to improve the doxygen documentation in 2d353eb. I know the SI of the new Colvars paper includes the computation but that is too simplified and not quite informative. |
calc_fit_forces_impl
;cvm::quaternion::position_derivative_inner
.This PR should be only marked as ready after #713 is merged.