BondDistance.h File Reference

Bond distance modelling functions. More...

#include "Molassembler/Modeling/AtomInfo.h"
#include "Molassembler/Types.h"

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Namespaces
	Scine::Molassembler
	Central library namespace.

Functions
double	Scine::Molassembler::Bond::calculateBondDistance (Utils::ElementType a, Utils::ElementType b, BondType bondType)
	Calculates bond distance as modeled by UFF. More...
double	Scine::Molassembler::Bond::calculateBondOrder (Utils::ElementType a, Utils::ElementType b, double distance)
	Calculates bond order as modeled by UFF. More...

Variables
constexpr double	Scine::Molassembler::Bond::bondOrderCorrectionLambda = 0.1332
	UFF bond distance correction constant lambda.

Detailed Description

Bond distance modelling functions.

Copyright

This code is licensed under the 3-clause BSD license. Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details.

Function Documentation

calculateBondDistance()

double Scine::Molassembler::Bond::calculateBondDistance	(	Utils::ElementType	a,
		Utils::ElementType	b,
		BondType	bondType
	)

Calculates bond distance as modeled by UFF.

Complexity \(\Theta(1)\)

calculateBondOrder()

double Scine::Molassembler::Bond::calculateBondOrder	(	Utils::ElementType	a,
		Utils::ElementType	b,
		double	distance
	)

Calculates bond order as modeled by UFF.

Complexity \(\Theta(1)\)