Function checkAbsoluteValue

test/cpp/test_SymmetryFunctions.cpp:162–190

}

void checkAbsoluteValue(Structure&   s,
                        ElementMap&  em,
                        size_t const type,
                        string const setupLine,
                        double const value)
{
    SymFnc* sf = setupSymmetryFunction(em, type, setupLine);

    // Allocate symmetry function arrays.
    s.atoms.at(0).numSymmetryFunctions = 1;
    s.atoms.at(0).numSymmetryFunctionDerivatives = vector<size_t>(em.size(), 1);
#ifndef NOSFCACHE
    s.atoms.at(0).cacheSizePerElement = vector<size_t>(maxElements,
                                                       maxCacheSize);
#endif
    s.atoms.at(0).allocate(true);

    // Calculate symmetry function for atom 0.
    recalculateSymmetryFunction(s, s.atoms.at(0), *sf);

    BOOST_TEST_INFO(string("Symmetry function values, type ")
                    << type << "\n");
//    cerr << strpr("%24.16E\n", s.atoms.at(0).G.at(0));
    BOOST_REQUIRE_SMALL(s.atoms.at(0).G.at(0) - value, accuracy);

    delete sf;

    return;
}

BOOST_AUTO_TEST_SUITE(IntegrationTests)