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Just set intrascale on the basis of the connectivity#490

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lohedges merged 1 commit intodevelfrom
fix_intrascale
Dec 5, 2025
Merged

Just set intrascale on the basis of the connectivity#490
lohedges merged 1 commit intodevelfrom
fix_intrascale

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@lohedges lohedges commented Dec 5, 2025

This PR simplifies the calculation of the end-state intrascale matrices, basing it entirely on the end-state connectivity determined from the bonding. The complicated logic is no longer needed, which (originally) assumed that your were building the matrices from the end-state intrascale properties, which is no longer the case.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

@lohedges lohedges temporarily deployed to biosimspace-build December 5, 2025 17:23 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build December 5, 2025 17:23 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build December 5, 2025 17:23 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build December 5, 2025 17:23 — with GitHub Actions Inactive
@lohedges lohedges merged commit e02a475 into devel Dec 5, 2025
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@lohedges lohedges deleted the fix_intrascale branch December 5, 2025 17:58
lohedges added a commit that referenced this pull request Dec 5, 2025
lohedges added a commit that referenced this pull request Dec 5, 2025
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