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Update CMakeFiles, add initial pair potential implementation and tests

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Alex Selimov 2025-04-16 23:06:50 -04:00
parent 6162b27a89
commit f15eb0cf51
9 changed files with 67 additions and 55 deletions
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54
tests/unit_tests/test_potential.cpp
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@ -1,4 +1,4 @@
#include "potentials.hpp"
#include "pair_potentials.hpp"
#include "precision.hpp"
#include "gtest/gtest.h"
#include <cmath>
@ -9,22 +9,22 @@ protected:
// Default parameters
sigma = 1.0;
epsilon = 1.0;
rCutoff = 2.5;
r_cutoff = 2.5;
// Create default LennardJones object
lj = new LennardJones(sigma, epsilon, rCutoff);
lj = new LennardJones(sigma, epsilon, r_cutoff);
}
void TearDown() override { delete lj; }
real sigma;
real epsilon;
real rCutoff;
real r_cutoff;
LennardJones *lj;
// Helper function to compare Vec3 values with tolerance
void expectVec3Near(const Vec3<real> &expected, const Vec3<real> &actual,
real tolerance) {
void expect_vec3_near(const Vec3<real> &expected, const Vec3<real> &actual,
real tolerance) {
EXPECT_NEAR(expected.x, actual.x, tolerance);
EXPECT_NEAR(expected.y, actual.y, tolerance);
EXPECT_NEAR(expected.z, actual.z, tolerance);
@ -33,36 +33,36 @@ protected:
TEST_F(LennardJonesTest, ZeroDistance) {
// At zero distance, the calculation should return zero force and energy
Vec3<real> r(0.0, 0.0, 0.0);
Vec3<real> r = {0.0, 0.0, 0.0};
auto result = lj->calc_force_and_energy(r);
EXPECT_EQ(0.0, result.energy);
expectVec3Near(Vec3<real>(0.0, 0.0, 0.0), result.force, 1e-10);
expect_vec3_near({0.0, 0.0, 0.0}, result.force, 1e-10);
}
TEST_F(LennardJonesTest, BeyondCutoff) {
// Distance beyond cutoff should return zero force and energy
Vec3<real> r(3.0, 0.0, 0.0); // 3.0 > rCutoff (2.5)
Vec3<real> r = {3.0, 0.0, 0.0}; // 3.0 > r_cutoff (2.5)
auto result = lj->calc_force_and_energy(r);
EXPECT_EQ(0.0, result.energy);
expectVec3Near(Vec3<real>(0.0, 0.0, 0.0), result.force, 1e-10);
expect_vec3_near({0.0, 0.0, 0.0}, result.force, 1e-10);
}
TEST_F(LennardJonesTest, AtMinimum) {
// The LJ potential has a minimum at r = 2^(1/6) * sigma
real min_dist = std::pow(2.0, 1.0 / 6.0) * sigma;
Vec3<real> r(min_dist, 0.0, 0.0);
Vec3<real> r = {min_dist, 0.0, 0.0};
auto result = lj->calc_force_and_energy(r);
// At minimum, force should be close to zero
EXPECT_NEAR(-epsilon, result.energy, 1e-10);
expectVec3Near(Vec3<real>(0.0, 0.0, 0.0), result.force, 1e-10);
expect_vec3_near({0.0, 0.0, 0.0}, result.force, 1e-10);
}
TEST_F(LennardJonesTest, AtEquilibrium) {
// At r = sigma, the energy should be zero and force should be repulsive
Vec3<real> r(sigma, 0.0, 0.0);
Vec3<real> r = {sigma, 0.0, 0.0};
auto result = lj->calc_force_and_energy(r);
EXPECT_NEAR(0.0, result.energy, 1e-10);
@ -74,7 +74,7 @@ TEST_F(LennardJonesTest, AtEquilibrium) {
TEST_F(LennardJonesTest, RepulsiveRegion) {
// Test in the repulsive region (r < sigma)
Vec3<real> r(0.8 * sigma, 0.0, 0.0);
Vec3<real> r = {0.8 * sigma, 0.0, 0.0};
auto result = lj->calc_force_and_energy(r);
// Energy should be positive and force should be repulsive
@ -84,7 +84,7 @@ TEST_F(LennardJonesTest, RepulsiveRegion) {
TEST_F(LennardJonesTest, AttractiveRegion) {
// Test in the attractive region (sigma < r < r_min)
Vec3<real> r(1.5 * sigma, 0.0, 0.0);
Vec3<real> r = {1.5 * sigma, 0.0, 0.0};
auto result = lj->calc_force_and_energy(r);
// Energy should be negative and force should be attractive
@ -95,15 +95,15 @@ TEST_F(LennardJonesTest, AttractiveRegion) {
TEST_F(LennardJonesTest, ArbitraryDirection) {
// Test with a vector in an arbitrary direction
Vec3<real> r(1.0, 1.0, 1.0);
Vec3<real> r = {1.0, 1.0, 1.0};
auto result = lj->calc_force_and_energy(r);
// The force should be in the same direction as r but opposite sign
// (attractive region)
real rmag = std::sqrt(r.squared_norm2());
real r_mag = std::sqrt(r.squared_norm2());
// Calculate expected force direction (should be along -r)
Vec3<real> normalized_r = r.scale(1.0 / rmag);
Vec3<real> normalized_r = r.scale(1.0 / r_mag);
real force_dot_r = result.force.x * normalized_r.x +
result.force.y * normalized_r.y +
result.force.z * normalized_r.z;
@ -120,11 +120,11 @@ TEST_F(LennardJonesTest, ParameterVariation) {
// Test with different parameter values
real new_sigma = 2.0;
real new_epsilon = 0.5;
real new_rCutoff = 5.0;
real new_r_cutoff = 5.0;
LennardJones lj2(new_sigma, new_epsilon, new_rCutoff);
LennardJones lj2(new_sigma, new_epsilon, new_r_cutoff);
Vec3<real> r(2.0, 0.0, 0.0);
Vec3<real> r = {2.0, 0.0, 0.0};
auto result1 = lj->calc_force_and_energy(r);
auto result2 = lj2.calc_force_and_energy(r);
@ -136,7 +136,7 @@ TEST_F(LennardJonesTest, ParameterVariation) {
TEST_F(LennardJonesTest, ExactValueCheck) {
// Test with pre-calculated values for a specific case
LennardJones lj_exact(1.0, 1.0, 3.0);
Vec3<real> r(1.5, 0.0, 0.0);
Vec3<real> r = {1.5, 0.0, 0.0};
auto result = lj_exact.calc_force_and_energy(r);
// Pre-calculated values (you may need to adjust these based on your specific
@ -155,11 +155,11 @@ TEST_F(LennardJonesTest, ExactValueCheck) {
TEST_F(LennardJonesTest, NearCutoff) {
// Test behavior just inside and just outside the cutoff
real inside_cutoff = rCutoff - 0.01;
real outside_cutoff = rCutoff + 0.01;
real inside_cutoff = r_cutoff - 0.01;
real outside_cutoff = r_cutoff + 0.01;
Vec3<real> r_inside(inside_cutoff, 0.0, 0.0);
Vec3<real> r_outside(outside_cutoff, 0.0, 0.0);
Vec3<real> r_inside = {inside_cutoff, 0.0, 0.0};
Vec3<real> r_outside = {outside_cutoff, 0.0, 0.0};
auto result_inside = lj->calc_force_and_energy(r_inside);
auto result_outside = lj->calc_force_and_energy(r_outside);
@ -170,5 +170,5 @@ TEST_F(LennardJonesTest, NearCutoff) {
// Outside should be zero
EXPECT_EQ(0.0, result_outside.energy);
expectVec3Near(Vec3<real>(0.0, 0.0, 0.0), result_outside.force, 1e-10);
expect_vec3_near({0.0, 0.0, 0.0}, result_outside.force, 1e-10);
}