using pbc_diff now in tetrahedral_order parameter calculation, since reference positions will not be periodic images in the default use case #5

robin · 2025-07-11T19:05:07Z

robin commented

2025-07-11 19:05:07 +00:00

Calculation of the tetrahedral order parameter was usually wrong now, as the code did not force one to use periodic images as reference atoms and thus, the difference vectors did not take into account the periodic nature of the system.

The quick fix uses pbc_diff. If someone knows of an edge case where this leads to an unintended result, you are welcome to make a more appropriate fix.

Calculation of the tetrahedral order parameter was usually wrong now, as the code did not force one to use periodic images as reference atoms and thus, the difference vectors did not take into account the periodic nature of the system. The quick fix uses pbc_diff. If someone knows of an edge case where this leads to an unintended result, you are welcome to make a more appropriate fix.

robin added 1 commit 2025-07-11 19:05:08 +00:00

using pbc_diff now in tetrahedral_order parameter calculation, since reference positions will not be periodic images in the default use case 4047db209c

markusro merged commit 65ac6e9143 into main

2025-07-21 11:57:16 +00:00

markusro referenced this issue from a commit

2025-07-21 11:57:17 +00:00

Merge pull request 'using pbc_diff now in tetrahedral_order parameter calcul since reference positions will not be periodic images in the default use case' (ation,#5) from fix/tetrahedral_order_pbc into main

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Reference: IPKM/mdevaluate#5