SfamMolecularMechanicsTest.cpp File Reference

#include "Files/tests_file_location.h"
#include <Swoose/MolecularMechanics/SFAM/SfamCalculatorSettings.h>
#include <Swoose/MolecularMechanics/SFAM/SfamMolecularMechanicsCalculator.h>
#include <Swoose/Utilities/TopologyUtils.h>
#include <Utils/GeometricDerivatives/NumericalHessianCalculator.h>
#include <Utils/IO/ChemicalFileFormats/ChemicalFileHandler.h>
#include <Utils/IO/FilesystemHelpers.h>
#include <gmock/gmock.h>
#include <boost/filesystem/operations.hpp>

Include dependency graph for SfamMolecularMechanicsTest.cpp:

Classes
class	Scine::Tests::ASfamMolecularMechanicsTest
	Tests concerning SFAM's molecular mechanics method in SCINE. More...

Functions
	Scine::Tests::TEST_F (ASfamMolecularMechanicsTest, SettingsAreSetCorrectly)
	Scine::Tests::TEST_F (ASfamMolecularMechanicsTest, EnergyAndGradientsAreCalculatedCorrectlyForMelatonin)
	Scine::Tests::TEST_F (ASfamMolecularMechanicsTest, HessianIsIdenticalToTheFullyNumericalHessianForMelatonin)
	Scine::Tests::TEST_F (ASfamMolecularMechanicsTest, TopologyUtilsDividesAStructureCorrectly)
	Scine::Tests::TEST_F (ASfamMolecularMechanicsTest, IncorrectConnectivityFileCausesException)

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.