Scine::Molassembler::DistanceGeometry::MetricMatrix Class Reference

Public Member Functions
	MetricMatrix (Eigen::MatrixXd distanceMatrix)
const Eigen::MatrixXd &	access () const
	Nonmodifiable access to underlying matrix. More...
Eigen::MatrixXd	embed () const
	Embeds metric matrix into four dimensional space. More...
Eigen::MatrixXd	embedWithFullDiagonalization () const
	Implements embedding employing full diagonalization. More...
bool	operator== (const MetricMatrix &other) const

Private Member Functions
void	constructFromTemporary_ (Eigen::MatrixXd &&distances)

Private Attributes
Eigen::MatrixXd	matrix_

Member Function Documentation

const Eigen::MatrixXd& Scine::Molassembler::DistanceGeometry::MetricMatrix::access

(

)

const

Nonmodifiable access to underlying matrix.

Complexity \(\Theta(1)\)

Eigen::MatrixXd Scine::Molassembler::DistanceGeometry::MetricMatrix::embed

(

)

const

Embeds metric matrix into four dimensional space.

Embeds itself into 4D space, returning a dynamically sized Matrix where every column vector is the coordinates of a particle.

Note

For Molecules of size 20 and lower, employs full diagonalization. If larger, attempts to calculate only the required eigenpairs. If that fails, falls back on full diagonalization.

Eigen::MatrixXd Scine::Molassembler::DistanceGeometry::MetricMatrix::embedWithFullDiagonalization

(

)

const

Implements embedding employing full diagonalization.

Uses Eigen's SelfAdjointEigenSolver to fully diagonalize the matrix, calculating all eigenpairs. Then selects the necessary ones from the full set.

Complexity \(\Theta(9 N^3)\) for the eigenvalue decomposition per Eigen's documentation

Note

Faster for roughly N < 20

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The documentation for this class was generated from the following file:

• Molassembler/DistanceGeometry/MetricMatrix.h