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Copy pathtest_frozen.cpp
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133 lines (122 loc) · 4.05 KB
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#include <gtest/gtest.h>
#include <iostream>
#include <stdexcept>
#include "pele/array.hpp"
#include "pele/frozen_atoms.hpp"
#include "pele/lj.hpp"
using pele::Array;
using pele::LJ;
/**
* Pairwise Lennard-Jones potential with frozen atoms
*/
class LJFrozen : public pele::FrozenPotentialWrapper {
public:
LJFrozen(double C6, double C12, Array<double> const &reference_coords,
Array<size_t> const &frozen_dof)
: pele::FrozenPotentialWrapper(std::make_shared<LJ>(C6, C12),
reference_coords, frozen_dof) {}
};
class FrozenLJTest : public ::testing::Test {
public:
double c6, c12, etrue;
Array<double> x, y;
Array<size_t> frozen_dof;
virtual void SetUp() {
c6 = 1.2;
c12 = 2.3;
x = Array<double>(9);
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] = 0.88;
x[7] = 1.1;
x[8] = 3.32;
frozen_dof = Array<size_t>(3);
frozen_dof[0] = 0;
frozen_dof[1] = 3;
frozen_dof[2] = 4;
}
};
TEST_F(FrozenLJTest, TestEnergy_Correct) {
LJ pot_nofreeze(c6, c12);
LJFrozen pot(c6, c12, x, frozen_dof);
auto xred = pot.coords_converter.get_reduced_coords(x);
double e = pot.get_energy(xred);
double etrue = pot_nofreeze.get_energy(x);
EXPECT_NEAR(e, etrue, 1e-10);
}
TEST_F(FrozenLJTest, TestEnergyGradient_Correct) {
LJ pot_nofreeze(c6, c12);
LJFrozen pot(c6, c12, x, frozen_dof);
auto xred = pot.coords_converter.get_reduced_coords(x);
Array<double> gred(xred.size()), gtrue(x.size());
double e = pot.get_energy_gradient(xred, gred);
double etrue = pot_nofreeze.get_energy_gradient(x, gtrue);
EXPECT_NEAR(e, etrue, 1e-10);
auto gtrue_red = pot.coords_converter.get_reduced_coords(gtrue);
for (size_t i = 0; i < gred.size(); ++i) {
EXPECT_NEAR(gtrue_red[i], gred[i], 1e-10);
}
}
TEST_F(FrozenLJTest, TestNumericalGradient_Correct) {
LJ pot_nofreeze(c6, c12);
LJFrozen pot(c6, c12, x, frozen_dof);
auto xred = pot.get_reduced_coords(x);
Array<double> gred(xred.size()), gtrue(x.size());
pot.numerical_gradient(xred, gred);
pot_nofreeze.numerical_gradient(x, gtrue);
auto gtrue_red = pot.get_reduced_coords(gtrue);
for (size_t i = 0; i < gred.size(); ++i) {
EXPECT_NEAR(gtrue_red[i], gred[i], 1e-10);
}
}
TEST_F(FrozenLJTest, TestNumericalHessian_Correct) {
LJ pot_nofreeze(c6, c12);
LJFrozen pot(c6, c12, x, frozen_dof);
auto xred = pot.get_reduced_coords(x);
Array<double> hred(xred.size() * xred.size()), htrue(x.size() * x.size());
pot.numerical_hessian(xred, hred);
pot_nofreeze.numerical_hessian(x, htrue);
auto htrue_red = pot.coords_converter.get_reduced_hessian(htrue);
// std::cerr << htrue << "\n";
// std::cerr << hred << "\n";
// std::cerr << htrue_red << "\n";
for (size_t i = 0; i < hred.size(); ++i) {
EXPECT_NEAR(htrue_red[i], hred[i], 1e-10);
}
}
TEST_F(FrozenLJTest, TestEnergyGradientHessian_Correct) {
LJ pot_nofreeze(c6, c12);
LJFrozen pot(c6, c12, x, frozen_dof);
auto xred = pot.get_reduced_coords(x);
Array<double> gred(xred.size()), gtrue(x.size());
Array<double> hred(xred.size() * xred.size()), htrue(x.size() * x.size());
double e = pot.get_energy_gradient_hessian(xred, gred, hred);
double etrue = pot_nofreeze.get_energy_gradient_hessian(x, gtrue, htrue);
EXPECT_NEAR(e, etrue, 1e-10);
auto gtrue_red = pot.get_reduced_coords(gtrue);
for (size_t i = 0; i < gred.size(); ++i) {
EXPECT_NEAR(gtrue_red[i], gred[i], 1e-10);
}
// std::cerr << gred << "\n";
// std::cerr << gtrue_red << "\n";
// std::cerr << gtrue << "\n";
auto htrue_red = pot.coords_converter.get_reduced_hessian(htrue);
// std::cerr << htrue << "\n";
// std::cerr << hred << "\n";
// std::cerr << htrue_red << "\n";
for (size_t i = 0; i < hred.size(); ++i) {
EXPECT_NEAR(htrue_red[i], hred[i], 1e-10);
}
}
TEST_F(FrozenLJTest, TestAccessors) {
LJFrozen pot(c6, c12, x, frozen_dof);
auto fdof = pot.get_frozen_dof();
ASSERT_EQ(fdof.size(), frozen_dof.size());
for (size_t i = 0; i < fdof.size(); ++i) {
fdof[i] = frozen_dof[i];
}
}