File BondDetectorRadii.h¶
- Copyright
This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.
See LICENSE.txt for details.
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namespace
Scine This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.
This header contains alias definitions defining which classes to use for the different degrees of derivatives.
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namespace
Utils -
class
BondDetectorRadii - #include <BondDetectorRadii.h>
Holds the covalent radii required in BondDetector.
Public Functions
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BondDetectorRadii() Default constructor.
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double
getRadius(ElementType e) const Get the covalent radius for a given element.
- Return
double The covalent radius.
- Parameters
e: The element.
Private Functions
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void
fillArray()¶
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void
setRadiusInAngstrom(ElementType e, double rInAngstrom)¶
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void
setRadius(ElementType e, double r)¶
Private Members
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std::array<double, numberElements>
radii¶
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class
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namespace