ParametrizationOfSmallSystemsTest.cpp File Reference

#include "Files/tests_file_location.h"
#include <Core/Log.h>
#include <Swoose/MMParametrization/MMParametrizationSettings.h>
#include <Swoose/MMParametrization/MolecularSystemPartitioner.h>
#include <Swoose/MMParametrization/ParametrizationUtils/ConnectivityGenerator.h>
#include <Swoose/MMParametrization/ParametrizationUtils/ReparametrizationHelper.h>
#include <Swoose/MMParametrization/Parametrizer.h>
#include <Swoose/MolecularMechanics/SFAM/SfamAtomTypeIdentifier.h>
#include <Swoose/MolecularMechanics/SFAM/SfamParameterParser.h>
#include <Swoose/MolecularMechanics/Topology/IndexedStructuralTopologyCreator.h>
#include <Swoose/Utilities/ConnectivityFileHandler.h>
#include <Utils/Geometry/ElementInfo.h>
#include <Utils/IO/ChemicalFileFormats/ChemicalFileHandler.h>
#include <Utils/IO/FilesystemHelpers.h>
#include <Utils/IO/NativeFilenames.h>
#include <gmock/gmock.h>
#include <boost/filesystem.hpp>

Include dependency graph for ParametrizationOfSmallSystemsTest.cpp:

Classes
class	Scine::Tests::AParametrizationOfSmallSystemsTest
	Tests the automated parametrization for small molecular systems. More...

Functions
	Scine::Tests::TEST_F (AParametrizationOfSmallSystemsTest, ReferenceDataFilesAreCorrectlyGeneratedForAlanine)
	Scine::Tests::TEST_F (AParametrizationOfSmallSystemsTest, AdditionalReferenceDataAreWrittenForTitrableSites)
	Scine::Tests::TEST_F (AParametrizationOfSmallSystemsTest, GlutamineIsCorrectlyParametrizedIncludingTitration)
	Scine::Tests::TEST_F (AParametrizationOfSmallSystemsTest, AlanineIsCorrectlyParametrizedWithGaussian)
	Scine::Tests::TEST_F (AParametrizationOfSmallSystemsTest, AlanineIsCorrectlyParametrizedWithoutGaussian)
	Scine::Tests::TEST_F (AParametrizationOfSmallSystemsTest, AlanineIsCorrectlyParametrizedFromDataInCsvFiles)
	Scine::Tests::TEST_F (AParametrizationOfSmallSystemsTest, CustomConnectivityIsImportedCorrectly)
	Scine::Tests::TEST_F (AParametrizationOfSmallSystemsTest, ConnectivityFileWithSelfBondedAtomsCausesException)

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.