public:

double c6, c12, rcut;

size_t natoms;

size_t ntypeA;

pele::Array<size_t> atomsA, atomsB;

virtual void setup_potential() {

auto compot = new pele::CombinedPotential();

compot->add_potential(

std::make_shared<pele::LJCutAtomList>(c6, c12, rcut, atomsA));

compot->add_potential(

std::make_shared<pele::LJCutAtomList>(c6, c12, rcut, atomsA, atomsB));

compot->add_potential(

std::make_shared<pele::LJCutAtomList>(c6, c12, rcut, atomsB));

pot = std::shared_ptr<pele::BasePotential>(compot);

}

virtual void SetUp() {

c6 = 1.2;

c12 = 2.3;

rcut = 2.5;

natoms = 4;

ntypeA = 2;

atomsA = pele::Array<size_t>(ntypeA);

for (size_t i = 0; i < atomsA.size(); ++i) {

atomsA[i] = i;

}

size_t ntypeB = natoms - ntypeA;

atomsB = pele::Array<size_t>(ntypeB);

for (size_t i = 0; i < ntypeB; ++i) {

atomsB[i] = i + ntypeA;

}

x = pele::Array<double>(3 * natoms);

x[0] = 0.1;

x[1] = 0.2;

x[2] = 0.3;

x[3] = 0.44;

x[4] = 0.55;

x[5] = 1.66;

x[6] = 0;

x[7] = 0;

x[8] = -3.;

x[9] = 1.38;

x[10] = 0.55;

x[11] = 1.66;

x[9] = .4;

x[10] = 1.57;

x[11] = 1.66;

etrue = 0.65332411282951708;

setup_potential();

}