MetricMatrix.h File Reference

Metric matrix class for DG semantics. More...

#include <Eigen/Core>
#include "Molassembler/DistanceGeometry/DistanceGeometry.h"

Include dependency graph for MetricMatrix.h:

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Data Structures
class	Scine::Molassembler::DistanceGeometry::MetricMatrix

Namespaces
	Scine
	Scine::Molassembler
	Central library namespace.
	Scine::Molassembler::DistanceGeometry
	Distance geometry-related classes and functions.

Detailed Description

Metric matrix class for DG semantics.

Copyright

This code is licensed under the 3-clause BSD license. Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. See LICENSE.txt for details. In the Distance Geometry algorithm, a metric matrix is generated from the distance bounds.

The metric matrix then offers the functionality to embed itself into four spatial coordinates. The enclosed closely mirror the algorithms described in rough outline in:

• Blaney, J. M., & Dixon, J. S. (2007). Distance Geometry in Molecular Modeling. Reviews in Computational Chemistry, 5, 299–335. https://doi.org/10.1002/9780470125823.ch6

and in more detail in

• Crippen, G. M., & Havel, T. F. (1988). Distance geometry and molecular conformation (Vol. 74). Taunton: Research Studies Press. (PDF available as download!)