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Sign of atomic forces in the C++ version #207

Merged
merged 1 commit into from
Oct 5, 2023
Merged

Sign of atomic forces in the C++ version #207

merged 1 commit into from
Oct 5, 2023

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mondracek
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Fixes #149

@NikoOinonen
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NikoOinonen commented Oct 1, 2023 •
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@mondracek I cannot tell what changed in relax.py because there are so many formatting changes. We are currently doing the formatting fixes in separate PRs, so would it be possible for you to redo the changes without the black formatter?

The formatting is also not quite right, because this is missing the latest PR #196 that changed the line length to 180 chars.

@mondracek
Fix sign convention for forces.
1f3d144 
 - change sign (to -dE/dr) of forces from atomic potentials in Forces.h
 - accordingly, flip sign of dR as an argument of addAtom_func in ProbeParticle.cpp
 - fix forceSpringRotated() in Forces.h
 - fix test in tests/test_vdW.py by flipping sign of x_FF
 - change the CoulombConst in ppafm/common.py to positive
 - make unit-converting constants in ppafm/common.py consistent with those in ppafm/cpp/
 - fix the sign of force returned by getMorse in ppafm/ocl/cl/FF.cl
@mondracek
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@NikoOinonen I have deleted all but the first commit in this branch and redone all the substantial changes from the other commits without formatting, as an amend to the first commit.
There should have been no changes apart from formatting in relax.py, by the way, so now that file is completely unchanged.

NikoOinonen
NikoOinonen approved these changes Oct 5, 2023
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Everything looks good to me. Thanks for fixing this.

@mondracek mondracek merged commit fe168c2 into main Oct 5, 2023
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@mondracek mondracek deleted the force-sign branch October 5, 2023 08:48
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Odd sign convention in force calculation
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@mondracek @NikoOinonen