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368 lines (276 loc) · 9.99 KB
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#include <gtest/gtest.h>
#include <iostream>
#include <memory>
#include <stdexcept>
#include "pele/array.hpp"
#include "pele/combine_potentials.hpp"
#include "pele/inversepower.hpp"
#include "pele/utils.hpp"
using pele::Array;
using pele::InversePower;
TEST(CombinedPotential, TestEnergyGradientHessianWithoutCellLists) {
static const size_t dim = 2;
size_t n_particles;
size_t n_dof;
double power;
double eps_a;
double eps_b;
double phi;
pele::Array<double> x;
pele::Array<double> radii_a;
pele::Array<double> radii_b;
pele::Array<double> xfinal;
pele::Array<double> boxvec;
eps_a = 1.0;
eps_b = 1e-3;
power = 2.5;
const int pow2 = 5;
n_particles = 16;
n_dof = n_particles * dim;
phi = 0.9;
int n_1 = n_particles / 2;
int n_2 = n_particles - n_1;
double r_1 = 1.0;
double r_2 = 1.0;
double r_std1 = 0.05;
double r_std2 = 0.05;
radii_a = pele::generate_bidisperse_radii(n_1, n_2, r_1, r_2, r_std1, r_std2, 0);
radii_b = 2 * radii_a;
double box_length = pele::get_box_length(radii_a, dim, phi);
boxvec = {box_length, box_length};
bool exact_sum = false;
double ncellsx_scale_a = pele::get_ncellx_scale(radii_a, boxvec, 1);
double ncellsx_scale_b = pele::get_ncellx_scale(radii_a, boxvec, 1);
x = pele::generate_random_coordinates(box_length, n_particles, dim);
std::shared_ptr<pele::InverseHalfIntPowerPeriodic<dim, pow2>> pot_a =
std::make_shared<pele::InverseHalfIntPowerPeriodic<dim, pow2>>(
eps_a, radii_a, boxvec, exact_sum);
std::shared_ptr<pele::InverseHalfIntPowerPeriodic<dim, pow2>> pot_b =
std::make_shared<pele::InverseHalfIntPowerPeriodic<dim, pow2>>(
eps_b, radii_b, boxvec, exact_sum);
std::shared_ptr<pele::CombinedPotential> pot =
std::make_shared<pele::CombinedPotential>();
pot->add_potential(pot_a);
pot->add_potential(pot_b);
double energy = pot->get_energy(x);
double energy_a = pot_a->get_energy(x);
double energy_b = pot_b->get_energy(x);
ASSERT_EQ(energy, energy_a + energy_b);
pele::Array<double> grad(n_dof);
pele::Array<double> hess(n_dof * n_dof);
pele::Array<double> grad_a(n_dof);
pele::Array<double> hess_a(n_dof * n_dof);
pele::Array<double> grad_b(n_dof);
pele::Array<double> hess_b(n_dof * n_dof);
pot->get_energy_gradient(x, grad);
pot_a->get_energy_gradient(x, grad_a);
pot_b->get_energy_gradient(x, grad_b);
for (size_t i = 0; i < n_dof; i++) {
ASSERT_NEAR(grad[i], grad_a[i] + grad_b[i], 1e-9);
}
pot->get_energy_gradient_hessian(x, grad, hess);
pot_a->get_energy_gradient_hessian(x, grad_a, hess_a);
pot_b->get_energy_gradient_hessian(x, grad_b, hess_b);
for (size_t i = 0; i < n_dof * n_dof; i++) {
ASSERT_NEAR(hess[i], hess_a[i] + hess_b[i], 1e-9);
}
}
TEST(EXTENDED_POTENTIAL, TEST_ALL_ENERGY_GRADIENT_HESSIAN_FUNCTIONS) {
static const size_t dim = 2;
size_t n_particles;
size_t n_dof;
double power;
double eps_a;
double eps_b;
double phi;
pele::Array<double> x;
pele::Array<double> radii_a;
pele::Array<double> radii_b;
pele::Array<double> xfinal;
pele::Array<double> boxvec;
eps_a = 1.0;
eps_b = 1e-3;
power = 2.5;
const int pow2 = 5;
n_particles = 16;
n_dof = n_particles * dim;
phi = 0.9;
int n_1 = n_particles / 2;
int n_2 = n_particles - n_1;
double r_1 = 1.0;
double r_2 = 1.0;
double r_std1 = 0.05;
double r_std2 = 0.05;
radii_a = pele::generate_bidisperse_radii(n_1, n_2, r_1, r_2, r_std1, r_std2, 0);
radii_b = 2 * radii_a;
double box_length = pele::get_box_length(radii_a, dim, phi);
boxvec = {box_length, box_length};
bool exact_sum = false;
double ncellsx_scale_a = pele::get_ncellx_scale(radii_a, boxvec, 1);
double ncellsx_scale_b = pele::get_ncellx_scale(radii_a, boxvec, 1);
x = pele::generate_random_coordinates(box_length, n_particles, dim);
std::shared_ptr<pele::InverseHalfIntPowerPeriodic<dim, pow2>> pot_a =
std::make_shared<pele::InverseHalfIntPowerPeriodic<dim, pow2>>(
eps_a, radii_a, boxvec, exact_sum);
std::shared_ptr<pele::InverseHalfIntPowerPeriodic<dim, pow2>> pot_b =
std::make_shared<pele::InverseHalfIntPowerPeriodic<dim, pow2>>(
eps_b, radii_b, boxvec, exact_sum);
std::shared_ptr<pele::ExtendedPotential> pot =
std::make_shared<pele::ExtendedPotential>(pot_a, pot_b);
// check without potential extension switched on
double energy = pot->get_energy(x);
double energy_a = pot_a->get_energy(x);
ASSERT_EQ(energy, energy_a);
// check with potential extension switched on
pot->switch_on_extended_potential();
energy = pot->get_energy(x);
double energy_b = pot_b->get_energy(x);
ASSERT_EQ(energy, energy_a + energy_b);
pele::Array<double> grad(n_dof);
pele::Array<double> hess(n_dof * n_dof);
pele::Array<double> grad_a(n_dof);
pele::Array<double> hess_a(n_dof * n_dof);
pele::Array<double> grad_b(n_dof);
pele::Array<double> hess_b(n_dof * n_dof);
// switch off extended potential
pot->switch_off_extended_potential();
pot->get_energy_gradient(x, grad);
pot_a->get_energy_gradient(x, grad_a);
for (size_t i = 0; i < n_dof; i++) {
ASSERT_NEAR(grad[i], grad_a[i], 1e-9);
}
pot->switch_on_extended_potential();
pot->get_energy_gradient(x, grad);
pot_b->get_energy_gradient(x, grad_b);
for (size_t i = 0; i < n_dof; i++) {
ASSERT_NEAR(grad[i], grad_a[i] + grad_b[i], 1e-9);
}
// switch off extended potential
pot->switch_off_extended_potential();
pot->get_energy_gradient_hessian(x, grad, hess);
pot_a->get_energy_gradient_hessian(x, grad_a, hess_a);
for (size_t i = 0; i < n_dof * n_dof; i++) {
ASSERT_NEAR(hess[i], hess_a[i], 1e-9);
}
// switch off extended potential
pot->switch_on_extended_potential();
pot->get_energy_gradient_hessian(x, grad, hess);
pot_b->get_energy_gradient_hessian(x, grad_b, hess_b);
for (size_t i = 0; i < n_dof * n_dof; i++) {
ASSERT_NEAR(hess[i], hess_a[i] + hess_b[i], 1e-9);
}
// switch on extended potential
pot->switch_off_extended_potential();
pot->get_hessian(x, hess);
pot_a->get_hessian(x, hess_a);
for (size_t i = 0; i < n_dof * n_dof; i++) {
ASSERT_NEAR(hess[i], hess_a[i], 1e-9);
}
pot->switch_on_extended_potential();
pot->get_hessian(x, hess);
pot_b->get_hessian(x, hess_b);
for (size_t i = 0; i < n_dof * n_dof; i++) {
ASSERT_NEAR(hess[i], hess_a[i] + hess_b[i], 1e-9);
}
}
/**
* @brief Check whether cell list based potentials work with combined potentials
*/
TEST(ExtendedPotential, WithCellLists) {
static const size_t dim = 2;
size_t n_particles;
size_t n_dof;
double power;
double eps_a;
double eps_b;
double phi;
pele::Array<double> x;
pele::Array<double> radii_a;
pele::Array<double> radii_b;
pele::Array<double> xfinal;
pele::Array<double> boxvec;
eps_a = 1.0;
eps_b = 1e-3;
power = 2.5;
const int pow2 = 5;
n_particles = 16;
n_dof = n_particles * dim;
phi = 0.9;
int n_1 = n_particles / 2;
int n_2 = n_particles - n_1;
double r_1 = 1.0;
double r_2 = 1.0;
double r_std1 = 0.05;
double r_std2 = 0.05;
radii_a = pele::generate_bidisperse_radii(n_1, n_2, r_1, r_2, r_std1, r_std2, 0);
radii_b = 2 * radii_a;
double box_length = pele::get_box_length(radii_a, dim, phi);
boxvec = {box_length, box_length};
bool exact_sum = false;
double ncellsx_scale_a = pele::get_ncellx_scale(radii_a, boxvec, 1);
double ncellsx_scale_b = pele::get_ncellx_scale(radii_a, boxvec, 1);
x = pele::generate_random_coordinates(box_length, n_particles, dim);
std::shared_ptr<pele::InverseHalfIntPowerPeriodicCellLists<dim, pow2>> pot_a =
std::make_shared<pele::InverseHalfIntPowerPeriodicCellLists<dim, pow2>>(
eps_a, radii_a, boxvec, ncellsx_scale_a, exact_sum);
std::shared_ptr<pele::InverseHalfIntPowerPeriodicCellLists<dim, pow2>> pot_b =
std::make_shared<pele::InverseHalfIntPowerPeriodicCellLists<dim, pow2>>(
eps_b, radii_b, boxvec, ncellsx_scale_b, exact_sum);
std::shared_ptr<pele::ExtendedPotential> pot =
std::make_shared<pele::ExtendedPotential>(pot_a, pot_b);
// check without potential extension switched on
double energy = pot->get_energy(x);
double energy_a = pot_a->get_energy(x);
ASSERT_EQ(energy, energy_a);
// check with potential extension switched on
pot->switch_on_extended_potential();
energy = pot->get_energy(x);
double energy_b = pot_b->get_energy(x);
ASSERT_EQ(energy, energy_a + energy_b);
pele::Array<double> grad(n_dof);
pele::Array<double> hess(n_dof * n_dof);
pele::Array<double> grad_a(n_dof);
pele::Array<double> hess_a(n_dof * n_dof);
pele::Array<double> grad_b(n_dof);
pele::Array<double> hess_b(n_dof * n_dof);
// switch off extended potential
pot->switch_off_extended_potential();
pot->get_energy_gradient(x, grad);
pot_a->get_energy_gradient(x, grad_a);
for (size_t i = 0; i < n_dof; i++) {
ASSERT_NEAR(grad[i], grad_a[i], 1e-9);
}
pot->switch_on_extended_potential();
pot->get_energy_gradient(x, grad);
pot_b->get_energy_gradient(x, grad_b);
for (size_t i = 0; i < n_dof; i++) {
ASSERT_NEAR(grad[i], grad_a[i] + grad_b[i], 1e-9);
}
// switch off extended potential
pot->switch_off_extended_potential();
pot->get_energy_gradient_hessian(x, grad, hess);
pot_a->get_energy_gradient_hessian(x, grad_a, hess_a);
for (size_t i = 0; i < n_dof * n_dof; i++) {
ASSERT_NEAR(hess[i], hess_a[i], 1e-9);
}
// switch off extended potential
pot->switch_on_extended_potential();
pot->get_energy_gradient_hessian(x, grad, hess);
pot_b->get_energy_gradient_hessian(x, grad_b, hess_b);
for (size_t i = 0; i < n_dof * n_dof; i++) {
ASSERT_NEAR(hess[i], hess_a[i] + hess_b[i], 1e-9);
}
// switch on extended potential
pot->switch_off_extended_potential();
pot->get_hessian(x, hess);
pot_a->get_hessian(x, hess_a);
for (size_t i = 0; i < n_dof * n_dof; i++) {
ASSERT_NEAR(hess[i], hess_a[i], 1e-9);
}
pot->switch_on_extended_potential();
pot->get_hessian(x, hess);
pot_b->get_hessian(x, hess_b);
for (size_t i = 0; i < n_dof * n_dof; i++) {
ASSERT_NEAR(hess[i], hess_a[i] + hess_b[i], 1e-9);
}
}