Cartesian coordinates
Cartesian
The Cartesian
class which is used to represent
a molecule in cartesian coordinates.
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The main class for dealing with cartesian Coordinates. |
xyz_functions
A collection of functions operating on instances of
Cartesian
.
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Compare two molecules for numerical equality. |
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Compare two molecules for numerical equality. |
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Join list of cartesians into one molecule. |
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Deprecated, use |
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Write a list of Cartesians into a molden file. |
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Read a molden file. |
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View your molecule or list of molecules. |
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Matrix multiplication between A and B |
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Apply the gradient for transformation to Zmatrix space onto cart_dist. |
Symmetry
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Defines a point group as sequence of symmetry operations. |
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Manipulate cartesian coordinates while preserving the point group. |