Molassembler  3.0.0
Molecule graph and conformer library
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InertialMoments.h File Reference

Inertial moments analysis and coordinate reorientation. More...

#include <Eigen/Core>
#include "Molassembler/Export.h"
Include dependency graph for InertialMoments.h:

Go to the source code of this file.

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.