void test_NaCl_gradient()
{
using namespace boost;
molc->eval(mnacl);
// default gradients are all zero
std::vector<R3::Vector> g = molc->gradients();
TS_ASSERT_EQUALS(8u, g.size());
for (int i = 0; i < 8; ++i)
{
TS_ASSERT_DELTA(0.0, R3::norm(g[i]), meps);
}
StructureAdapterPtr nacl1 = mnacl->clone();
PeriodicStructureAdapter& nacl1ref =
static_cast<PeriodicStructureAdapter&>(*nacl1);
R3::Vector& xyzc0 = nacl1ref[0].xyz_cartn;
xyzc0 = R3::Vector(0.02, 0.03, 0.07);
molc->eval(nacl1);
double c0 = molc->totalSquareOverlap();
R3::Vector g0 = molc->gradients()[0];
TS_ASSERT(R3::norm(g0) > meps);
R3::Vector g0n;
const double dx = 1e-8;
for (int i = 0; i < R3::Ndim; ++i)
{
xyzc0[i] += dx;
molc->eval(nacl1);
g0n[i] = (molc->totalSquareOverlap() - c0) / dx;
xyzc0[i] -= dx;
}
TS_ASSERT_DELTA(0.0, R3::norm(g0 - g0n), 1e-6);
}
void test_empty_instance()
{
TS_ASSERT_EQUALS(0, mstru->countSites());
TS_ASSERT_EQUALS(mstru.get(), mstru->clone().get());
TS_ASSERT_EQUALS(mstru, emptyStructureAdapter());
TS_ASSERT_THROWS(mstru->siteAtomType(0), std::out_of_range);
TS_ASSERT_THROWS(mstru->siteCartesianPosition(0),
std::out_of_range);
TS_ASSERT_THROWS(mstru->siteMultiplicity(0), std::out_of_range);
TS_ASSERT_THROWS(mstru->siteOccupancy(0), std::out_of_range);
TS_ASSERT_THROWS(mstru->siteAnisotropy(0), std::out_of_range);
TS_ASSERT_THROWS(mstru->siteCartesianPosition(0),
std::out_of_range);
}
