InertialMoments.h File Reference

Inertial moments analysis and coordinate reorientation. More...

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

Include dependency graph for InertialMoments.h:

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Data Structures
struct	Scine::Molassembler::Shapes::InertialMoments
	Inertial moments data struct. More...

Namespaces
	Scine::Molassembler
	Central library namespace.
	Scine::Molassembler::Shapes
	Symmetry definitions and properties.

Typedefs
using	Scine::Molassembler::Shapes::InertialPositionsType = Eigen::Matrix< double, 3, Eigen::Dynamic >

Enumerations
enum	Scine::Molassembler::Shapes::Top {   Scine::Molassembler::Shapes::Top::Line, Scine::Molassembler::Shapes::Top::Asymmetric, Scine::Molassembler::Shapes::Top::Prolate, Scine::Molassembler::Shapes::Top::Oblate,   Scine::Molassembler::Shapes::Top::Spherical }
	What kind of top is the particle collection? More...

Functions
InertialMoments	Scine::Molassembler::Shapes::principalInertialMoments (const InertialPositionsType &positions)
	Determine the inertial moments of a set of positions. More...
Top	Scine::Molassembler::Shapes::standardizeTop (Eigen::Ref< InertialPositionsType > normalizedPositions)
	Identifies the top of a set of positions and reorients the particle positions, aligning the main axis along z. More...
unsigned	Scine::Molassembler::Shapes::reorientAsymmetricTop (Eigen::Ref< InertialPositionsType > normalizedPositions)
	Searches for Cn axes along the coordinate system axes, aligns the highest order Cn axis found along the z axis. More...

Detailed Description

Inertial moments analysis and coordinate reorientation.

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.