#include "SymmetryScores.h"
#include "QmRegionSelector.h"
#include "QmRegionSelectorSettings.h"
#include "QmmmReferenceDataManager.h"

Include dependency graph for SymmetryScores.cpp:

Functions
double	Scine::Qmmm::calculateSymmetryScoreForOneModel (const QmmmModel &model, const std::vector< double > &distances, int numberOfValuesForMean)
	Calculates the symmetry score for one QM/MM model. More...

double	Scine::Qmmm::calculateMaxAllowedSymmetryScore (const QmmmData &qmmmData, const Utils::Settings &settings)
	Calculates the maximum allowed symmetry score based on the symmetry scores of all the candidate models, which can be found in the QmmmData object. More...

Detailed Description

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.

Functions