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Copy pathtest_fire.cpp
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90 lines (81 loc) · 2.59 KB
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#include <cmath>
#include <gtest/gtest.h>
#include <iostream>
#include <memory>
#include <vector>
#include "pele/lj.hpp"
#include "pele/modified_fire.hpp"
using pele::Array;
TEST(FireLJ, TwoAtom_Works) {
auto lj = std::make_shared<pele::LJ>(1., 1.);
Array<double> x0(6, 0);
x0[0] = 2.;
pele::MODIFIED_FIRE fire(lj, x0, 1, 1, 1);
fire.set_iprint(1);
fire.run();
ASSERT_GT(fire.get_nfev(), 1);
ASSERT_GT(fire.get_niter(), 1);
ASSERT_LT(fire.get_rms(), 1e-4);
ASSERT_LT(fire.get_rms(), 1e-4);
ASSERT_NEAR(fire.get_f(), -.25, 1e-8);
Array<double> x = fire.get_x();
double dr, dr2 = 0;
for (size_t i = 0; i < 3; ++i) {
dr = (x[i] - x[3 + i]);
dr2 += dr * dr;
}
dr = sqrt(dr2);
ASSERT_NEAR(dr, pow(2., 1. / 6), 1e-5);
Array<double> g = fire.get_g();
ASSERT_NEAR(g[0], -g[3], 1e-10);
ASSERT_NEAR(g[1], -g[4], 1e-10);
ASSERT_NEAR(g[2], -g[5], 1e-10);
double rms = pele::norm(g) / sqrt(g.size());
ASSERT_NEAR(rms, fire.get_rms(), 1e-10);
}
TEST(FireLJ, Reset_Works) {
auto lj = std::make_shared<pele::LJ>(1., 1.);
Array<double> x0(6, 0);
x0[0] = 2.;
// lbfgs1 will minimize straight from x0
pele::MODIFIED_FIRE fire1(lj, x0, 1, 1, 1);
fire1.run();
// lbfgs2 will first minimize from x2 (!=x0) then reset from x0
// it should end up exactly the same as lbfgs1
Array<double> x2 = x0.copy();
x2[1] = 2;
pele::MODIFIED_FIRE fire2(lj, x2, 1, 1, 1);
fire2.run();
// now reset from x0
fire2.reset(x0);
fire2.run();
ASSERT_EQ(fire1.get_nfev(), fire2.get_nfev());
ASSERT_EQ(fire1.get_niter(), fire2.get_niter());
for (size_t i = 0; i < x0.size(); ++i) {
ASSERT_DOUBLE_EQ(fire1.get_x()[i], fire2.get_x()[i]);
}
ASSERT_DOUBLE_EQ(fire1.get_f(), fire2.get_f());
ASSERT_DOUBLE_EQ(fire1.get_rms(), fire2.get_rms());
// ASSERT_EQ(lbfgs1.get_niter(), lbfgs1.get_niter());
// ASSERT_GT(lbfgs.get_niter(), 1);
// ASSERT_LT(lbfgs.get_rms(), 1e-4);
// ASSERT_LT(lbfgs.get_rms(), 1e-4);
// ASSERT_NEAR(lbfgs.get_f(), -.25, 1e-10);
}
TEST(FireLJ, SetFuncGradientWorks) {
auto lj = std::make_shared<pele::LJ>(1., 1.);
Array<double> x0(6, 0);
x0[0] = 2.;
pele::MODIFIED_FIRE fire1(lj, x0, 1, 1, 1);
pele::MODIFIED_FIRE fire2(lj, x0, 1, 1, 1);
auto grad = x0.copy();
double e = lj->get_energy_gradient(x0, grad);
// set the gradient for lbfgs2. It should have the same result, but
// one fewer function evaluation.
fire2.set_func_gradient(e, grad);
fire1.run();
fire2.run();
ASSERT_EQ(fire1.get_nfev(), fire2.get_nfev() + 1);
ASSERT_EQ(fire1.get_niter(), fire2.get_niter());
ASSERT_DOUBLE_EQ(fire1.get_f(), fire2.get_f());
}