Molecule Measurements #27
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| tmp = np.atleast_2d(points) | ||
| return np.sqrt(np.einsum("ij,ij->i", tmp, tmp)) |
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not duplicating
QCElemental/qcelemental/util/misc.py
Lines 9 to 18 in 81c65d8
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No, this is just a fast norm equivalent to np.linalg.norm(arr, axis=1). Somewhat meaningless, but something I often do.
qcelemental/util/misc.py
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| def measure_coordinates(coordinates, measurements, degrees=False): | ||
| """ | ||
| Measures a geometry array based on indices provided, automatically detects distance, angle, |
qcelemental/util/misc.py
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| points3 : np.ndarray | ||
| The third list of points, can be 1D or 2D | ||
| degrees : bool, options | ||
| Returns the angle in degress rather than radians if True |
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"degrees" (ditto in dihedral)
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| ### Non-Pydantic API functions | |||
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| def measure(self, measurements, degrees=True): | |||
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Are degrees really the default people expect for quantum chemistry applications? Just a side thought is all
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I think so, happy to take other comments here however,
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user-facing is usually degrees, I think. coders would rather convert than deal with confused gen chem students running labs and touting vespr. :-)
Adds several routines for computing distances, angles, and dihedrals within QCElemental. In addition adds a
Molecule.measurecommand to check internal values.