GaffMolecularMechanicsTest.cpp File Reference

#include "Files/tests_file_location.h"
#include <Swoose/MolecularMechanics/GAFF/GaffAtomTypeIdentifier.h>
#include <Swoose/MolecularMechanics/GAFF/GaffCalculatorSettings.h>
#include <Swoose/MolecularMechanics/GAFF/GaffMolecularMechanicsCalculator.h>
#include <Swoose/Utilities/TopologyUtils.h>
#include <Utils/Bonds/BondDetector.h>
#include <Utils/Bonds/BondOrderCollection.h>
#include <Utils/GeometricDerivatives/NumericalHessianCalculator.h>
#include <Utils/IO/ChemicalFileFormats/ChemicalFileHandler.h>
#include <Utils/IO/ChemicalFileFormats/XyzStreamHandler.h>
#include <Utils/IO/FormattedIOUtils.h>
#include <gmock/gmock.h>
#include <boost/filesystem.hpp>
#include <fstream>

Include dependency graph for GaffMolecularMechanicsTest.cpp:

Classes
class	Scine::Tests::AGaffMolecularMechanicsTest
	Tests concerning the GAFF molecular mechanics method in SCINE. More...

Functions
	Scine::Tests::TEST_F (AGaffMolecularMechanicsTest, GaffAtomTypesAreAssignedCorrectlyForAlanine)
	Scine::Tests::TEST_F (AGaffMolecularMechanicsTest, GaffAtomTypesAreAssignedCorrectlyForMelatonin)
	Scine::Tests::TEST_F (AGaffMolecularMechanicsTest, GaffDummyAtomTypesAreReadFromFileCorrectlyForMelatonin)
	Scine::Tests::TEST_F (AGaffMolecularMechanicsTest, GaffAtomTypesAreAssignedCorrectlyForTyrosine)
	Scine::Tests::TEST_F (AGaffMolecularMechanicsTest, GaffCalculationOfDistortedEthaneMolecule)
	Scine::Tests::TEST_F (AGaffMolecularMechanicsTest, GaffCalculationOfAlanineWithReadParameters)
	Scine::Tests::TEST_F (AGaffMolecularMechanicsTest, GaffCalculationOfAlanineWithDefaultParameters)

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.