QmRegionSelectionTests.cpp File Reference

#include "Files/tests_file_location.h"
#include <Core/Log.h>
#include <Core/ModuleManager.h>
#include <Swoose/MolecularMechanics/SFAM/SfamMolecularMechanicsCalculator.h>
#include <Swoose/QMMM/QmRegionSelection/QmRegionCandidateGenerator.h>
#include <Swoose/QMMM/QmRegionSelection/QmRegionSelector.h>
#include <Swoose/QMMM/QmRegionSelection/QmRegionSelectorSettings.h>
#include <Swoose/QMMM/QmRegionSelection/QmmmModelAnalyzer.h>
#include <Swoose/QMMM/QmRegionSelection/QmmmReferenceDataManager.h>
#include <Swoose/Utilities/CalculatorOptions.h>
#include <Swoose/Utilities/ConnectivityFileHandler.h>
#include <Swoose/Utilities/FragmentationHelper.h>
#include <Swoose/Utilities/TopologyUtils.h>
#include <Utils/Bonds/BondOrderCollection.h>
#include <Utils/IO/ChemicalFileFormats/ChemicalFileHandler.h>
#include <Utils/IO/Yaml.h>
#include <gmock/gmock.h>
#include <yaml-cpp/yaml.h>
#include <numeric>

Include dependency graph for QmRegionSelectionTests.cpp:

Classes
class	Scine::Tests::QmRegionSelectionTests
	Tests the automated QM region selection. More...

Functions
	Scine::Tests::TEST_F (QmRegionSelectionTests, SingleQmRegionIsCorrectlyConstructed)
	Scine::Tests::TEST_F (QmRegionSelectionTests, MultipleQmRegionCandidatesAreConstructedCorrectly)
	Scine::Tests::TEST_F (QmRegionSelectionTests, ReferenceModelEqualsFullSystemIfPossible)
	Scine::Tests::TEST_F (QmRegionSelectionTests, QmmmModelAnalysisIsPerformedCorrectly)
	Scine::Tests::TEST_F (QmRegionSelectionTests, QmmmModelAnalysisFailureTests)
	Scine::Tests::TEST_F (QmRegionSelectionTests, TwoDisconnectedQmAtomsCanBeSet)
	Scine::Tests::TEST_F (QmRegionSelectionTests, TwoSubsystemsCanBeMergedToOneQmRegion)

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.