QmmmHelperFunctionsTest.cpp File Reference

#include "Files/tests_file_location.h"
#include <Swoose/MolecularMechanics/SFAM/SfamCalculatorSettings.h>
#include <Swoose/MolecularMechanics/SFAM/SfamMolecularMechanicsCalculator.h>
#include <Swoose/QMMM/QmmmCalculatorSettings.h>
#include <Swoose/QMMM/QmmmGradientsEvaluator.h>
#include <Swoose/QMMM/QmmmHelpers.h>
#include <Utils/IO/ChemicalFileFormats/ChemicalFileHandler.h>
#include <gmock/gmock.h>
#include <boost/filesystem/operations.hpp>
#include <fstream>
#include <numeric>

Include dependency graph for QmmmHelperFunctionsTest.cpp:

Classes
class	Scine::Tests::QmmmHelperFunctionsTest
	Tests the functionality of some helper functions which are applied in the QM/MM calculator. More...

Functions
	Scine::Tests::TEST_F (QmmmHelperFunctionsTest, QmRegionIsCorrectlyCreated)
	Scine::Tests::TEST_F (QmmmHelperFunctionsTest, LinkAtomIsCorrectlyAdded)
	Scine::Tests::TEST_F (QmmmHelperFunctionsTest, PointChargesFileIsCorrectlyWritten)
	Scine::Tests::TEST_F (QmmmHelperFunctionsTest, PointChargesAreCorrectInVector)
	Scine::Tests::TEST_F (QmmmHelperFunctionsTest, QmmmRegionValidityCheckWorks)
	Scine::Tests::TEST_F (QmmmHelperFunctionsTest, TotalGradientsAreCorrectlyAssembled)
	Scine::Tests::TEST_F (QmmmHelperFunctionsTest, ChargesAreCorrectlyRedistributed)

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.