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273 lines (230 loc) · 9.01 KB
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#include <gtest/gtest.h>
#include "pele/cell_lists.hpp"
#include "pele/cvode.hpp"
#include "pele/gradient_descent.hpp"
#include "pele/harmonic.hpp"
#include "pele/inversepower.hpp"
#include "pele/lbfgs.hpp"
#include "pele/mxd_end_only.hpp"
#include "pele/rosenbrock.hpp"
#include "pele/utils.hpp"
//#include "pele/mxd_end_only.hpp"
#include <cmath>
#include <iostream>
#include <memory>
#include <ostream>
#include <stdexcept>
#include <vector>
#include "pele/array.hpp"
using pele::Array;
TEST(CVODE, IterativeDenseCheck) {
static const size_t _ndim = 2;
size_t n_particles;
size_t n_dof;
double power;
double eps;
double phi;
double box_length;
pele::Array<double> x_sparse;
pele::Array<double> radii;
pele::Array<double> xfinal;
pele::Array<double> boxvec;
eps = 1.0;
power = 2.5;
const int pow2 = 5;
n_particles = 16;
n_dof = n_particles * _ndim;
phi = 0.9;
int n_1 = n_particles / 2;
int n_2 = n_particles - n_1;
radii = {0.982267, 0.959526, 1.00257, 0.967356, 1.04893, 0.97781,
0.954191, 0.988939, 0.980737, 0.964811, 1.04198, 0.926199,
0.969865, 1.08593, 1.01491, 0.968892};
box_length = 7.40204;
x_sparse = {1.8777, 3.61102, 1.70726, 6.93457, 2.14539, 2.55779, 4.1191,
7.02707, 0.357781, 4.92849, 1.28547, 2.83375, 0.775204, 6.78136,
6.27529, 1.81749, 6.02049, 6.70693, 5.36309, 4.6089, 4.9476,
5.54674, 0.677836, 6.04457, 4.9083, 1.24044, 5.09315, 0.108931,
2.18619, 6.52932, 2.85539, 2.30303};
Array<double> x_dense = x_sparse.copy();
boxvec = {box_length, box_length};
//////////// parameters for inverse power potential at packing fraction 0.7 in
/// 3d
//////////// as generated from code params.py in basinerror library
double k;
#ifdef _OPENMP
omp_set_num_threads(1);
#endif
bool exact_sum = false;
double ncellsx_scale = pele::get_ncellx_scale(radii, boxvec, 1);
// std::shared_ptr<pele::InversePowerPeriodicCellLists<_ndim> > potcell =
// std::make_shared<pele::InversePowerPeriodicCellLists<_ndim>>(power, eps,o
// radii, boxvec, ncellsx_scale);
// std::shared_ptr<pele::InversePowerPeriodic<_ndim> > pot =
// std::make_shared<pele::InversePowerPeriodic<_ndim> >(power, eps, radii,
// boxvec); std::shared_ptr<pele::InverseHalfIntPowerPeriodicCellLists<_ndim,
// pow2>> potcell =
// std::make_shared<pele::InverseHalfIntPowerPeriodicCellLists<_ndim,
// pow2>>(eps, radii, boxvec, ncellsx_scale, exact_sum);
std::shared_ptr<pele::InverseHalfIntPowerPeriodic<_ndim, pow2>> pot =
std::make_shared<pele::InverseHalfIntPowerPeriodic<_ndim, pow2>>(
eps, radii, boxvec, exact_sum);
pele::CVODEBDFOptimizer cvode_iterative(pot, x_sparse, 1e-9, 1e-10, 1e-10,
pele::ITERATIVE);
pele::CVODEBDFOptimizer cvode_dense(pot, x_dense, 1e-9, 1e-10, 1e-10,
pele::DENSE);
Array<double> x_iterative_end;
Array<double> x_dense_end;
size_t nstep = 20000;
cvode_iterative.run(nstep);
cvode_dense.run(nstep);
x_iterative_end = cvode_iterative.get_x();
x_dense_end = cvode_dense.get_x();
for (auto i = 0; i < x_sparse.size(); ++i) {
ASSERT_NEAR(x_iterative_end[i], x_dense_end[i], 1e-6);
}
}
TEST(CVODE, NewtonStopCriterionCheck) {
static const size_t _ndim = 2;
size_t n_particles;
size_t n_dof;
double power;
double eps;
double phi;
double box_length;
pele::Array<double> x_sparse;
pele::Array<double> radii;
pele::Array<double> xfinal;
pele::Array<double> boxvec;
eps = 1.0;
power = 2.5;
const int pow2 = 5;
n_particles = 16;
n_dof = n_particles * _ndim;
phi = 0.9;
int n_1 = n_particles / 2;
int n_2 = n_particles - n_1;
radii = {0.982267, 0.959526, 1.00257, 0.967356, 1.04893, 0.97781,
0.954191, 0.988939, 0.980737, 0.964811, 1.04198, 0.926199,
0.969865, 1.08593, 1.01491, 0.968892};
box_length = 7.40204;
x_sparse = {1.8777, 3.61102, 1.70726, 6.93457, 2.14539, 2.55779, 4.1191,
7.02707, 0.357781, 4.92849, 1.28547, 2.83375, 0.775204, 6.78136,
6.27529, 1.81749, 6.02049, 6.70693, 5.36309, 4.6089, 4.9476,
5.54674, 0.677836, 6.04457, 4.9083, 1.24044, 5.09315, 0.108931,
2.18619, 6.52932, 2.85539, 2.30303};
Array<double> x_dense = x_sparse.copy();
boxvec = {box_length, box_length};
//////////// parameters for inverse power potential at packing fraction 0.7 in
/// 3d
//////////// as generated from code params.py in basinerror library
double k;
#ifdef _OPENMP
omp_set_num_threads(1);
#endif
bool exact_sum = false;
double ncellsx_scale = pele::get_ncellx_scale(radii, boxvec, 1);
// std::shared_ptr<pele::InversePowerPeriodicCellLists<_ndim> > potcell =
// std::make_shared<pele::InversePowerPeriodicCellLists<_ndim>>(power, eps,o
// radii, boxvec, ncellsx_scale);
// std::shared_ptr<pele::InversePowerPeriodic<_ndim> > pot =
// std::make_shared<pele::InversePowerPeriodic<_ndim> >(power, eps, radii,
// boxvec); std::shared_ptr<pele::InverseHalfIntPowerPeriodicCellLists<_ndim,
// pow2>> potcell =
// std::make_shared<pele::InverseHalfIntPowerPeriodicCellLists<_ndim,
// pow2>>(eps, radii, boxvec, ncellsx_scale, exact_sum);
std::shared_ptr<pele::InverseHalfIntPowerPeriodic<_ndim, pow2>> pot =
std::make_shared<pele::InverseHalfIntPowerPeriodic<_ndim, pow2>>(
eps, radii, boxvec, exact_sum);
// Newton stop criterion
pele::CVODEBDFOptimizer cvode_gradient_stop(pot, x_sparse, 1e-9, 1e-10, 1e-10,
pele::DENSE, false);
pele::CVODEBDFOptimizer cvode_newton_stop(pot, x_dense, 1e-9, 1e-10, 1e-10,
pele::DENSE, true);
Array<double> x_gradient_end;
Array<double> x_newton_end;
size_t nstep = 20000;
cvode_gradient_stop.run(nstep);
cvode_newton_stop.run(nstep);
x_gradient_end = cvode_gradient_stop.get_x();
x_newton_end = cvode_newton_stop.get_x();
for (auto i = 0; i < x_sparse.size(); ++i) {
ASSERT_NEAR(x_gradient_end[i], x_newton_end[i], 1e-6);
}
}
TEST(CVODE, Reset) {
static const size_t _ndim = 2;
size_t n_particles;
size_t n_dof;
double power;
double eps;
double phi;
double box_length;
pele::Array<double> x_start;
pele::Array<double> radii;
pele::Array<double> xfinal;
pele::Array<double> boxvec;
eps = 1.0;
power = 2.5;
const int pow2 = 5;
n_particles = 16;
n_dof = n_particles * _ndim;
phi = 0.9;
int n_1 = n_particles / 2;
int n_2 = n_particles - n_1;
radii = {0.982267, 0.959526, 1.00257, 0.967356, 1.04893, 0.97781,
0.954191, 0.988939, 0.980737, 0.964811, 1.04198, 0.926199,
0.969865, 1.08593, 1.01491, 0.968892};
box_length = 7.40204;
x_start = {1.8777, 3.61102, 1.70726, 6.93457, 2.14539, 2.55779, 4.1191,
7.02707, 0.357781, 4.92849, 1.28547, 2.83375, 0.775204, 6.78136,
6.27529, 1.81749, 6.02049, 6.70693, 5.36309, 4.6089, 4.9476,
5.54674, 0.677836, 6.04457, 4.9083, 1.24044, 5.09315, 0.108931,
2.18619, 6.52932, 2.85539, 2.30303};
Array<double> x_dense = x_start.copy();
boxvec = {box_length, box_length};
//////////// parameters for inverse power potential at packing fraction 0.7 in
/// 3d
//////////// as generated from code params.py in basinerror library
double k;
#ifdef _OPENMP
omp_set_num_threads(1);
#endif
bool exact_sum = false;
double ncellsx_scale = pele::get_ncellx_scale(radii, boxvec, 1);
// std::shared_ptr<pele::InversePowerPeriodicCellLists<_ndim> > potcell =
// std::make_shared<pele::InversePowerPeriodicCellLists<_ndim>>(power, eps,o
// radii, boxvec, ncellsx_scale);
// std::shared_ptr<pele::InversePowerPeriodic<_ndim> > pot =
// std::make_shared<pele::InversePowerPeriodic<_ndim> >(power, eps, radii,
// boxvec); std::shared_ptr<pele::InverseHalfIntPowerPeriodicCellLists<_ndim,
// pow2>> potcell =
// std::make_shared<pele::InverseHalfIntPowerPeriodicCellLists<_ndim,
// pow2>>(eps, radii, boxvec, ncellsx_scale, exact_sum);
std::shared_ptr<pele::InverseHalfIntPowerPeriodic<_ndim, pow2>> pot =
std::make_shared<pele::InverseHalfIntPowerPeriodic<_ndim, pow2>>(
eps, radii, boxvec, exact_sum);
// Newton stop criterion
pele::CVODEBDFOptimizer cvode(pot, x_start, 1e-9, 1e-10, 1e-10, pele::DENSE,
false);
Array<double> original_x = x_start.copy();
// Check that reset works
cvode.run(1000);
Array<double> x_before_reset = cvode.get_x().copy();
int nfev = cvode.get_nfev();
int nhev = cvode.get_nhev();
cvode.reset(original_x);
ASSERT_FALSE(cvode.success());
ASSERT_EQ(cvode.get_nfev(), 0);
ASSERT_EQ(cvode.get_nhev(), 0);
ASSERT_FALSE(cvode.stop_criterion_satisfied());
cvode.run(1000);
Array<double> x_after_reset = cvode.get_x();
int nfev_after_reset = cvode.get_nfev();
int nhev_after_reset = cvode.get_nhev();
ASSERT_EQ(nfev, nfev_after_reset);
ASSERT_EQ(nhev, nhev_after_reset);
for (auto i = 0; i < x_start.size(); ++i) {
ASSERT_EQ(x_before_reset[i], x_after_reset[i]);
}
}