module Test
using Test
using Polymers.Physics: BOLTZMANN_CONSTANT, PLANCK_CONSTANT
using Polymers.Physics.SingleChain: parameters
using Polymers.Physics.SingleChain.Swfjc.Thermodynamics: SWFJC
@testset "physics::single_chain::swfjc::thermodynamics::test::base::init" begin
@test isa(
SWFJC(
parameters.number_of_links_minimum,
parameters.link_length_reference,
parameters.hinge_mass_reference,
parameters.well_width_reference,
),
Any,
)
end
@testset "physics::single_chain::swfjc::thermodynamics::test::base::number_of_links" begin
for _ = 1:parameters.number_of_loops
number_of_links =
rand(parameters.number_of_links_minimum:parameters.number_of_links_maximum)
@test SWFJC(
number_of_links,
parameters.link_length_reference,
parameters.hinge_mass_reference,
parameters.well_width_reference,
).number_of_links == number_of_links
end
end
@testset "physics::single_chain::swfjc::thermodynamics::test::base::link_length" begin
for _ = 1:parameters.number_of_loops
link_length =
parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
@test SWFJC(
parameters.number_of_links_minimum,
link_length,
parameters.hinge_mass_reference,
parameters.well_width_reference,
).link_length == link_length
end
end
@testset "physics::single_chain::swfjc::thermodynamics::test::base::hinge_mass" begin
for _ = 1:parameters.number_of_loops
hinge_mass =
parameters.hinge_mass_reference + parameters.hinge_mass_scale * (0.5 - rand())
@test SWFJC(
parameters.number_of_links_minimum,
parameters.link_length_reference,
hinge_mass,
parameters.well_width_reference,
).hinge_mass == hinge_mass
end
end
@testset "physics::single_chain::swfjc::thermodynamics::test::base::well_width" begin
for _ = 1:parameters.number_of_loops
well_width =
parameters.well_width_reference + parameters.well_width_scale * (0.5 - rand())
@test SWFJC(
parameters.number_of_links_minimum,
parameters.link_length_reference,
parameters.hinge_mass_reference,
well_width,
).well_width == well_width
end
end
@testset "physics::single_chain::swfjc::thermodynamics::test::base::all_parameters" begin
for _ = 1:parameters.number_of_loops
number_of_links =
rand(parameters.number_of_links_minimum:parameters.number_of_links_maximum)
link_length =
parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
hinge_mass =
parameters.hinge_mass_reference + parameters.hinge_mass_scale * (0.5 - rand())
well_width =
parameters.well_width_reference + parameters.well_width_scale * (0.5 - rand())
@test all(
SWFJC(number_of_links, link_length, hinge_mass, well_width).number_of_links ==
number_of_links &&
SWFJC(number_of_links, link_length, hinge_mass, well_width).link_length ==
link_length &&
SWFJC(number_of_links, link_length, hinge_mass, well_width).hinge_mass ==
hinge_mass &&
SWFJC(number_of_links, link_length, hinge_mass, well_width).well_width ==
well_width,
)
end
end
@testset "physics::single_chain::swfjc::thermodynamics::test::legendre::force" begin
for _ = 1:parameters.number_of_loops
number_of_links =
rand(parameters.number_of_links_minimum:parameters.number_of_links_maximum)
link_length =
parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
hinge_mass =
parameters.hinge_mass_reference + parameters.hinge_mass_scale * (0.5 - rand())
well_width =
parameters.well_width_reference + parameters.well_width_scale * (0.5 - rand())
model = SWFJC(number_of_links, link_length, hinge_mass, well_width)
nondimensional_force =
parameters.nondimensional_force_reference +
parameters.nondimensional_force_scale * (0.5 - rand())
temperature =
parameters.temperature_reference + parameters.temperature_scale * (0.5 - rand())
force = nondimensional_force * BOLTZMANN_CONSTANT * temperature / link_length
end_to_end_length = model.isotensional.end_to_end_length(force, temperature)
force_out = model.isometric.legendre.force(end_to_end_length, temperature)
residual_abs = force - force_out
residual_rel = residual_abs / force
@test abs(residual_abs) <= parameters.abs_tol ||
abs(residual_rel) <= parameters.rel_tol
end
end
@testset "physics::single_chain::swfjc::thermodynamics::test::legendre::nondimensional_force" begin
for _ = 1:parameters.number_of_loops
number_of_links =
rand(parameters.number_of_links_minimum:parameters.number_of_links_maximum)
link_length =
parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
hinge_mass =
parameters.hinge_mass_reference + parameters.hinge_mass_scale * (0.5 - rand())
well_width =
parameters.well_width_reference + parameters.well_width_scale * (0.5 - rand())
model = SWFJC(number_of_links, link_length, hinge_mass, well_width)
nondimensional_force =
parameters.nondimensional_force_reference +
parameters.nondimensional_force_scale * (0.5 - rand())
nondimensional_end_to_end_length_per_link =
model.isotensional.nondimensional_end_to_end_length_per_link(
nondimensional_force,
)
nondimensional_force_out = model.isometric.legendre.nondimensional_force(
nondimensional_end_to_end_length_per_link,
)
residual_abs = nondimensional_force - nondimensional_force_out
residual_rel = residual_abs / nondimensional_force
@test abs(residual_abs) <= parameters.abs_tol ||
abs(residual_rel) <= parameters.rel_tol
end
end
@testset "physics::single_chain::swfjc::thermodynamics::test::legendre::helmholtz_free_energy" begin
for _ = 1:parameters.number_of_loops
number_of_links =
rand(parameters.number_of_links_minimum:parameters.number_of_links_maximum)
link_length =
parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
hinge_mass =
parameters.hinge_mass_reference + parameters.hinge_mass_scale * (0.5 - rand())
well_width =
parameters.well_width_reference + parameters.well_width_scale * (0.5 - rand())
model = SWFJC(number_of_links, link_length, hinge_mass, well_width)
nondimensional_force =
parameters.nondimensional_force_reference +
parameters.nondimensional_force_scale * (0.5 - rand())
temperature =
parameters.temperature_reference + parameters.temperature_scale * (0.5 - rand())
force = nondimensional_force * BOLTZMANN_CONSTANT * temperature / link_length
end_to_end_length = model.isotensional.end_to_end_length(force, temperature)
helmholtz_free_energy_legendre =
model.isotensional.gibbs_free_energy(force, temperature) +
force * end_to_end_length
helmholtz_free_energy_legendre_out =
model.isometric.legendre.helmholtz_free_energy(end_to_end_length, temperature)
residual_abs =
helmholtz_free_energy_legendre - helmholtz_free_energy_legendre_out +
BOLTZMANN_CONSTANT *
temperature *
log(
8.0 * pi^2 * hinge_mass * link_length^2 * BOLTZMANN_CONSTANT * temperature /
PLANCK_CONSTANT^2,
)
residual_rel = residual_abs / helmholtz_free_energy_legendre
@test abs(residual_abs) <= parameters.abs_tol ||
abs(residual_rel) <= parameters.rel_tol
end
end
@testset "physics::single_chain::swfjc::thermodynamics::test::legendre::helmholtz_free_energy_per_link" begin
for _ = 1:parameters.number_of_loops
number_of_links =
rand(parameters.number_of_links_minimum:parameters.number_of_links_maximum)
link_length =
parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
hinge_mass =
parameters.hinge_mass_reference + parameters.hinge_mass_scale * (0.5 - rand())
well_width =
parameters.well_width_reference + parameters.well_width_scale * (0.5 - rand())
model = SWFJC(number_of_links, link_length, hinge_mass, well_width)
nondimensional_force =
parameters.nondimensional_force_reference +
parameters.nondimensional_force_scale * (0.5 - rand())
temperature =
parameters.temperature_reference + parameters.temperature_scale * (0.5 - rand())
force = nondimensional_force * BOLTZMANN_CONSTANT * temperature / link_length
end_to_end_length = model.isotensional.end_to_end_length(force, temperature)
end_to_end_length_per_link =
model.isotensional.end_to_end_length_per_link(force, temperature)
helmholtz_free_energy_per_link_legendre =
model.isotensional.gibbs_free_energy_per_link(force, temperature) +
force * end_to_end_length_per_link
helmholtz_free_energy_per_link_legendre_out =
model.isometric.legendre.helmholtz_free_energy_per_link(
end_to_end_length,
temperature,
)
residual_abs =
helmholtz_free_energy_per_link_legendre -
helmholtz_free_energy_per_link_legendre_out +
BOLTZMANN_CONSTANT *
temperature *
log(
8.0 * pi^2 * hinge_mass * link_length^2 * BOLTZMANN_CONSTANT * temperature /
PLANCK_CONSTANT^2,
) / number_of_links
residual_rel = residual_abs / helmholtz_free_energy_per_link_legendre
@test abs(residual_abs) <= parameters.abs_tol ||
abs(residual_rel) <= parameters.rel_tol
end
end
@testset "physics::single_chain::swfjc::thermodynamics::test::legendre::relative_helmholtz_free_energy" begin
for _ = 1:parameters.number_of_loops
number_of_links =
rand(parameters.number_of_links_minimum:parameters.number_of_links_maximum)
link_length =
parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
hinge_mass =
parameters.hinge_mass_reference + parameters.hinge_mass_scale * (0.5 - rand())
well_width =
parameters.well_width_reference + parameters.well_width_scale * (0.5 - rand())
model = SWFJC(number_of_links, link_length, hinge_mass, well_width)
nondimensional_force =
parameters.nondimensional_force_reference +
parameters.nondimensional_force_scale * (0.5 - rand())
temperature =
parameters.temperature_reference + parameters.temperature_scale * (0.5 - rand())
force = nondimensional_force * BOLTZMANN_CONSTANT * temperature / link_length
end_to_end_length = model.isotensional.end_to_end_length(force, temperature)
relative_helmholtz_free_energy_legendre =
model.isotensional.relative_gibbs_free_energy(force, temperature) +
force * end_to_end_length
relative_helmholtz_free_energy_legendre_out =
model.isometric.legendre.relative_helmholtz_free_energy(
end_to_end_length,
temperature,
)
residual_abs =
relative_helmholtz_free_energy_legendre -
relative_helmholtz_free_energy_legendre_out
residual_rel = residual_abs / relative_helmholtz_free_energy_legendre
@test abs(residual_abs) <= 3e1 * parameters.abs_tol ||
abs(residual_rel) <= 3e1 * parameters.rel_tol
end
end
@testset "physics::single_chain::swfjc::thermodynamics::test::legendre::relative_helmholtz_free_energy_per_link" begin
for _ = 1:parameters.number_of_loops
number_of_links =
rand(parameters.number_of_links_minimum:parameters.number_of_links_maximum)
link_length =
parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
hinge_mass =
parameters.hinge_mass_reference + parameters.hinge_mass_scale * (0.5 - rand())
well_width =
parameters.well_width_reference + parameters.well_width_scale * (0.5 - rand())
model = SWFJC(number_of_links, link_length, hinge_mass, well_width)
nondimensional_force =
parameters.nondimensional_force_reference +
parameters.nondimensional_force_scale * (0.5 - rand())
temperature =
parameters.temperature_reference + parameters.temperature_scale * (0.5 - rand())
force = nondimensional_force * BOLTZMANN_CONSTANT * temperature / link_length
end_to_end_length = model.isotensional.end_to_end_length(force, temperature)
end_to_end_length_per_link =
model.isotensional.end_to_end_length_per_link(force, temperature)
relative_helmholtz_free_energy_per_link_legendre =
model.isotensional.relative_gibbs_free_energy_per_link(force, temperature) +
force * end_to_end_length_per_link
relative_helmholtz_free_energy_per_link_legendre_out =
model.isometric.legendre.relative_helmholtz_free_energy_per_link(
end_to_end_length,
temperature,
)
residual_abs =
relative_helmholtz_free_energy_per_link_legendre -
relative_helmholtz_free_energy_per_link_legendre_out
residual_rel = residual_abs / relative_helmholtz_free_energy_per_link_legendre
@test abs(residual_abs) <= 3e1 * parameters.abs_tol ||
abs(residual_rel) <= 3e1 * parameters.rel_tol
end
end
@testset "physics::single_chain::swfjc::thermodynamics::test::legendre::nondimensional_helmholtz_free_energy" begin
for _ = 1:parameters.number_of_loops
number_of_links =
rand(parameters.number_of_links_minimum:parameters.number_of_links_maximum)
link_length =
parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
hinge_mass =
parameters.hinge_mass_reference + parameters.hinge_mass_scale * (0.5 - rand())
well_width =
parameters.well_width_reference + parameters.well_width_scale * (0.5 - rand())
model = SWFJC(number_of_links, link_length, hinge_mass, well_width)
nondimensional_force =
parameters.nondimensional_force_reference +
parameters.nondimensional_force_scale * (0.5 - rand())
temperature =
parameters.temperature_reference + parameters.temperature_scale * (0.5 - rand())
nondimensional_end_to_end_length =
model.isotensional.nondimensional_end_to_end_length(nondimensional_force)
nondimensional_end_to_end_length_per_link =
model.isotensional.nondimensional_end_to_end_length_per_link(
nondimensional_force,
)
nondimensional_helmholtz_free_energy_legendre =
model.isotensional.nondimensional_gibbs_free_energy(
nondimensional_force,
temperature,
) + nondimensional_force * nondimensional_end_to_end_length
nondimensional_helmholtz_free_energy_legendre_out =
model.isometric.legendre.nondimensional_helmholtz_free_energy(
nondimensional_end_to_end_length_per_link,
temperature,
)
residual_abs =
nondimensional_helmholtz_free_energy_legendre -
nondimensional_helmholtz_free_energy_legendre_out + log(
8.0 * pi^2 * hinge_mass * link_length^2 * BOLTZMANN_CONSTANT * temperature /
PLANCK_CONSTANT^2,
)
residual_rel = residual_abs / nondimensional_helmholtz_free_energy_legendre
@test abs(residual_abs) <= parameters.abs_tol ||
abs(residual_rel) <= parameters.rel_tol
end
end
@testset "physics::single_chain::swfjc::thermodynamics::test::legendre::nondimensional_helmholtz_free_energy_per_link" begin
for _ = 1:parameters.number_of_loops
number_of_links =
rand(parameters.number_of_links_minimum:parameters.number_of_links_maximum)
link_length =
parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
hinge_mass =
parameters.hinge_mass_reference + parameters.hinge_mass_scale * (0.5 - rand())
well_width =
parameters.well_width_reference + parameters.well_width_scale * (0.5 - rand())
model = SWFJC(number_of_links, link_length, hinge_mass, well_width)
nondimensional_force =
parameters.nondimensional_force_reference +
parameters.nondimensional_force_scale * (0.5 - rand())
temperature =
parameters.temperature_reference + parameters.temperature_scale * (0.5 - rand())
nondimensional_end_to_end_length_per_link =
model.isotensional.nondimensional_end_to_end_length_per_link(
nondimensional_force,
)
nondimensional_helmholtz_free_energy_per_link_legendre =
model.isotensional.nondimensional_gibbs_free_energy_per_link(
nondimensional_force,
temperature,
) + nondimensional_force * nondimensional_end_to_end_length_per_link
nondimensional_helmholtz_free_energy_per_link_legendre_out =
model.isometric.legendre.nondimensional_helmholtz_free_energy_per_link(
nondimensional_end_to_end_length_per_link,
temperature,
)
residual_abs =
nondimensional_helmholtz_free_energy_per_link_legendre -
nondimensional_helmholtz_free_energy_per_link_legendre_out +
log(
8.0 * pi^2 * hinge_mass * link_length^2 * BOLTZMANN_CONSTANT * temperature /
PLANCK_CONSTANT^2,
) / number_of_links
residual_rel = residual_abs / nondimensional_helmholtz_free_energy_per_link_legendre
@test abs(residual_abs) <= parameters.abs_tol ||
abs(residual_rel) <= parameters.rel_tol
end
end
@testset "physics::single_chain::swfjc::thermodynamics::test::legendre::nondimensional_relative_helmholtz_free_energy" begin
for _ = 1:parameters.number_of_loops
number_of_links =
rand(parameters.number_of_links_minimum:parameters.number_of_links_maximum)
link_length =
parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
hinge_mass =
parameters.hinge_mass_reference + parameters.hinge_mass_scale * (0.5 - rand())
well_width =
parameters.well_width_reference + parameters.well_width_scale * (0.5 - rand())
model = SWFJC(number_of_links, link_length, hinge_mass, well_width)
nondimensional_force =
parameters.nondimensional_force_reference +
parameters.nondimensional_force_scale * (0.5 - rand())
nondimensional_end_to_end_length =
model.isotensional.nondimensional_end_to_end_length(nondimensional_force)
nondimensional_end_to_end_length_per_link =
model.isotensional.nondimensional_end_to_end_length_per_link(
nondimensional_force,
)
nondimensional_relative_helmholtz_free_energy_legendre =
model.isotensional.nondimensional_relative_gibbs_free_energy(
nondimensional_force,
) + nondimensional_force * nondimensional_end_to_end_length
nondimensional_relative_helmholtz_free_energy_legendre_out =
model.isometric.legendre.nondimensional_relative_helmholtz_free_energy(
nondimensional_end_to_end_length_per_link,
)
residual_abs =
nondimensional_relative_helmholtz_free_energy_legendre -
nondimensional_relative_helmholtz_free_energy_legendre_out
residual_rel = residual_abs / nondimensional_relative_helmholtz_free_energy_legendre
@test abs(residual_abs) <= 3e1 * parameters.abs_tol ||
abs(residual_rel) <= 3e1 * parameters.rel_tol
end
end
@testset "physics::single_chain::swfjc::thermodynamics::test::legendre::nondimensional_relative_helmholtz_free_energy_per_link" begin
for _ = 1:parameters.number_of_loops
number_of_links =
rand(parameters.number_of_links_minimum:parameters.number_of_links_maximum)
link_length =
parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
hinge_mass =
parameters.hinge_mass_reference + parameters.hinge_mass_scale * (0.5 - rand())
well_width =
parameters.well_width_reference + parameters.well_width_scale * (0.5 - rand())
model = SWFJC(number_of_links, link_length, hinge_mass, well_width)
nondimensional_force =
parameters.nondimensional_force_reference +
parameters.nondimensional_force_scale * (0.5 - rand())
nondimensional_end_to_end_length_per_link =
model.isotensional.nondimensional_end_to_end_length_per_link(
nondimensional_force,
)
nondimensional_relative_helmholtz_free_energy_per_link_legendre =
model.isotensional.nondimensional_relative_gibbs_free_energy_per_link(
nondimensional_force,
) + nondimensional_force * nondimensional_end_to_end_length_per_link
nondimensional_relative_helmholtz_free_energy_per_link_legendre_out =
model.isometric.legendre.nondimensional_relative_helmholtz_free_energy_per_link(
nondimensional_end_to_end_length_per_link,
)
residual_abs =
nondimensional_relative_helmholtz_free_energy_per_link_legendre -
nondimensional_relative_helmholtz_free_energy_per_link_legendre_out
residual_rel =
residual_abs / nondimensional_relative_helmholtz_free_energy_per_link_legendre
@test abs(residual_abs) <= 3e1 * parameters.abs_tol ||
abs(residual_rel) <= 3e1 * parameters.rel_tol
end
end
end