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eonc::StructureComparisonOptions Struct Reference

Options for Matter::compare / distance. More...

#include <StructureComparisonOptions.h>

Public Attributes

double distance_difference {0.1}
double neighbor_cutoff {3.3}
bool check_rotation {false}
bool indistinguishable_atoms {true}
double energy_difference {0.01}
bool remove_translation {true}

Detailed Description

Options for Matter::compare / distance.

Split out of Parameters.h so Matter.h does not pull the full parameter surface.

Definition at line 18 of file StructureComparisonOptions.h.

Member Data Documentation

◆ check_rotation

bool eonc::StructureComparisonOptions::check_rotation {false}

Definition at line 21 of file StructureComparisonOptions.h.

21{false};

◆ distance_difference

double eonc::StructureComparisonOptions::distance_difference {0.1}

Definition at line 19 of file StructureComparisonOptions.h.

19{0.1};

◆ energy_difference

double eonc::StructureComparisonOptions::energy_difference {0.01}

Definition at line 23 of file StructureComparisonOptions.h.

23{0.01};

◆ indistinguishable_atoms

bool eonc::StructureComparisonOptions::indistinguishable_atoms {true}

Definition at line 22 of file StructureComparisonOptions.h.

22{true};

◆ neighbor_cutoff

double eonc::StructureComparisonOptions::neighbor_cutoff {3.3}

Definition at line 20 of file StructureComparisonOptions.h.

20{3.3};

◆ remove_translation

bool eonc::StructureComparisonOptions::remove_translation {true}

Definition at line 24 of file StructureComparisonOptions.h.

24{true};
The documentation for this struct was generated from the following file: