Zmat params #780
Zmat params #780
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #780 +/- ##
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+ Coverage 74.06% 74.09% +0.03%
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Files 101 101
Lines 28054 28227 +173
Branches 5872 5883 +11
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+ Hits 20777 20916 +139
- Misses 5803 5831 +28
- Partials 1474 1480 +6
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| angle_constraint_ = angle_eq(x, y, z) | ||
| dihedral_constraint_ = dihedral_eq(x, y, z) | ||
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| sphere_error = sphere_eq(*coord) |
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| dihedral_constraint_ = dihedral_eq(x, y, z) | ||
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| sphere_error = sphere_eq(*coord) | ||
| angle_error = angle_eq(*coord) |
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| sphere_error = sphere_eq(*coord) | ||
| angle_error = angle_eq(*coord) | ||
| dihedral_error = dihedral_eq(*coord) |
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To add a new atom into an existing XYZ coords using r, a, and d internal coords defined independently
added test for add_atom_to_xyz_using_internal_coords
Allow users to add an atom to a ZMat even if it is defined with respect to other inconsistent atoms, e.g.: r or atom R-X, a of atoms A-B-X, and d of atoms N-L-M-X.
A test was added.