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2 Commits

Author SHA1 Message Date
Ricardo Rodriguez
39d4662ae7 Throw when attempting to normalize a Zero RDGeom::Point (#8008) 
* throw if close to zero

* fix moldraw2DTestCatch

* Fix testRGroupDecomp

* fix one test in distGeomHelpersCatch

* fix tests in distGeomHelpersCatch

* retry finding a dir vector when adding Hs

* push UFF fixes to calculateCosY

* fix the setTerminalAtomCoords deg 4 patch

* add a test

* reduce zero tolerance
 2024-11-19 04:33:22 +01:00
nmaeder
a45d4d9857 New contribs for DG (#7711) 
* add angles and distances

* add Inversions

* add torsiona angle contribs

* use new contribs in test

* use new inversion and torsion contribs in dg

* use new distance contribs in dg

* use new angle constraints in dg

* use new constraints in FF tests

* update docstrings

* remove unused import

* include new contribs

* cleanup includes

* make changes requested by @greglandrum

* use std::move instead of release
 2024-08-21 06:06:58 +02:00