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Change signs in thermodynamic force update and apply #37

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J-Hizzle
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Solves #36

I have implemented the requested changes, but had no better idea than to duplicate some code in the update function. If you'd have a better idea, it would be very welcome.

Apart from that, I did not look at the SPARTIAN implementation, yet. So this should not be merged right away. The tests pass, though.

@XzzX
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XzzX commented Feb 20, 2025

Solves #36

I have implemented the requested changes, but had no better idea than to duplicate some code in the update function. If you'd have a better idea, it would be very welcome.

Can be implemented like https://en.cppreference.com/w/cpp/algorithm/transform
I will provide an implementation.

Apart from that, I did not look at the SPARTIAN implementation, yet. So this should not be merged right away. The tests pass, though.

SPARTIAN is only tested by me and at some points I have doubts it is correct...

@J-Hizzle
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Can be implemented like https://en.cppreference.com/w/cpp/algorithm/transform
I will provide an implementation.

Awesome, thanks a lot!

SPARTIAN is only tested by me and at some points I have doubts it is correct...

Well, then we may disregard SPARTIAN for the time being. I won't need it in the immediate future.

@XzzX XzzX enabled auto-merge February 21, 2025 10:25
@XzzX XzzX merged commit 261c70d into XzzX:main Feb 21, 2025
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@J-Hizzle J-Hizzle deleted the change-signs-in-thermodynamic-force-update-and-apply branch February 21, 2025 11:08
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2 participants