import unittest
import numpy as np
from polymers import physics
from ..test import Parameters
parameters = Parameters()
WLC = physics.single_chain.wlc.thermodynamics.WLC
class Base(unittest.TestCase):
def test_init(self):
for _ in range(parameters.number_of_loops):
_ = WLC(
parameters.number_of_links_maximum,
parameters.link_length_reference,
parameters.hinge_mass_reference,
parameters.persistance_length_reference
)
def test_number_of_links(self):
for _ in range(parameters.number_of_loops):
number_of_links = \
np.random.randint(
parameters.number_of_links_minimum,
high=parameters.number_of_links_maximum
)
self.assertEqual(
number_of_links,
WLC(
number_of_links,
parameters.link_length_reference,
parameters.hinge_mass_reference,
parameters.persistance_length_reference
).number_of_links
)
def test_link_length(self):
for _ in range(parameters.number_of_loops):
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
self.assertEqual(
link_length,
WLC(
parameters.number_of_links_maximum,
link_length,
parameters.hinge_mass_reference,
parameters.persistance_length_reference
).link_length
)
def test_hinge_mass(self):
for _ in range(parameters.number_of_loops):
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
self.assertEqual(
hinge_mass,
WLC(
parameters.number_of_links_maximum,
parameters.link_length_reference,
hinge_mass,
parameters.persistance_length_reference
).hinge_mass
)
def test_persistance_length(self):
for _ in range(parameters.number_of_loops):
persistance_length = \
parameters.persistance_length_reference + \
parameters.persistance_length_scale*(0.5 - np.random.rand())
self.assertEqual(
persistance_length,
WLC(
parameters.number_of_links_maximum,
parameters.link_length_reference,
parameters.hinge_mass_reference,
persistance_length
).persistance_length
)
def test_all_parameters(self):
for _ in range(parameters.number_of_loops):
number_of_links = \
np.random.randint(
parameters.number_of_links_minimum,
high=parameters.number_of_links_maximum
)
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.persistance_length_reference + \
parameters.persistance_length_scale*(0.5 - np.random.rand())
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
self.assertEqual(
number_of_links,
model.number_of_links
)
self.assertEqual(
link_length,
model.link_length
)
self.assertEqual(
hinge_mass,
model.hinge_mass,
persistance_length
)
self.assertEqual(
persistance_length,
model.persistance_length
)
class ThermodynamicLimit(unittest.TestCase):
def test_end_to_end_length(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_end_to_end_length_per_link = \
parameters. \
nondimensional_end_to_end_length_per_link_reference + \
parameters. \
nondimensional_end_to_end_length_per_link_scale * \
(0.5 - np.random.rand())
temperature = \
parameters.temperature_reference + \
parameters.temperature_scale*(0.5 - np.random.rand())
end_to_end_length = nondimensional_end_to_end_length_per_link * \
number_of_links*link_length
force = \
model.isometric.force(
np.array(end_to_end_length),
temperature
)
end_to_end_length_out = \
model.isotensional.end_to_end_length(
np.array(force),
temperature
)
residual_abs = \
end_to_end_length \
- end_to_end_length_out
residual_rel = residual_abs/end_to_end_length
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_end_to_end_length_per_link(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_end_to_end_length_per_link = \
parameters. \
nondimensional_end_to_end_length_per_link_reference + \
parameters. \
nondimensional_end_to_end_length_per_link_scale * \
(0.5 - np.random.rand())
temperature = \
parameters.temperature_reference + \
parameters.temperature_scale*(0.5 - np.random.rand())
end_to_end_length = nondimensional_end_to_end_length_per_link * \
number_of_links*link_length
force = \
model.isometric.force(
np.array(end_to_end_length),
temperature
)
end_to_end_length_per_link = \
nondimensional_end_to_end_length_per_link*link_length
end_to_end_length_per_link_out = \
model.isotensional.end_to_end_length_per_link(
np.array(force),
temperature
)
residual_abs = \
end_to_end_length_per_link \
- end_to_end_length_per_link_out
residual_rel = residual_abs/end_to_end_length_per_link
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_nondimensional_end_to_end_length(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_end_to_end_length_per_link = \
parameters. \
nondimensional_end_to_end_length_per_link_reference + \
parameters. \
nondimensional_end_to_end_length_per_link_scale * \
(0.5 - np.random.rand())
nondimensional_force = \
model.isometric.nondimensional_force(
np.array(nondimensional_end_to_end_length_per_link)
)
nondimensional_end_to_end_length = \
nondimensional_end_to_end_length_per_link*number_of_links
nondimensional_end_to_end_length_out = \
model.isotensional.nondimensional_end_to_end_length(
np.array(nondimensional_force)
)
residual_abs = \
nondimensional_end_to_end_length \
- nondimensional_end_to_end_length_out
residual_rel = residual_abs/nondimensional_end_to_end_length
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_nondimensional_end_to_end_length_per_link(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_end_to_end_length_per_link = \
parameters. \
nondimensional_end_to_end_length_per_link_reference + \
parameters. \
nondimensional_end_to_end_length_per_link_scale * \
(0.5 - np.random.rand())
nondimensional_force = \
model.isometric.nondimensional_force(
np.array(nondimensional_end_to_end_length_per_link)
)
nondimensional_end_to_end_length_per_link_out = \
model.isotensional.nondimensional_end_to_end_length_per_link(
np.array(nondimensional_force)
)
residual_abs = \
nondimensional_end_to_end_length_per_link \
- nondimensional_end_to_end_length_per_link_out
residual_rel = residual_abs / \
nondimensional_end_to_end_length_per_link
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_force(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_force = \
parameters. \
nondimensional_force_reference + \
parameters. \
nondimensional_force_scale * \
(0.5 - np.random.rand())
temperature = \
parameters.temperature_reference + \
parameters.temperature_scale*(0.5 - np.random.rand())
force = nondimensional_force * \
parameters.boltzmann_constant*temperature/link_length
end_to_end_length = \
model.isotensional.end_to_end_length(
np.array(force),
temperature
)
force_out = \
model.isometric.force(
np.array(end_to_end_length),
temperature
)
residual_abs = \
force \
- force_out
residual_rel = residual_abs/force
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_nondimensional_force(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_force = \
parameters. \
nondimensional_force_reference + \
parameters. \
nondimensional_force_scale * \
(0.5 - np.random.rand())
nondimensional_end_to_end_length_per_link = \
model.isotensional.nondimensional_end_to_end_length_per_link(
np.array(nondimensional_force)
)
nondimensional_force_out = \
model.isometric.nondimensional_force(
np.array(nondimensional_end_to_end_length_per_link)
)
residual_abs = \
nondimensional_force \
- nondimensional_force_out
residual_rel = residual_abs/nondimensional_force
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_helmholtz_free_energy(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_end_to_end_length_per_link = \
parameters. \
nondimensional_end_to_end_length_per_link_reference + \
parameters. \
nondimensional_end_to_end_length_per_link_scale * \
(0.5 - np.random.rand())
temperature = \
parameters.temperature_reference + \
parameters.temperature_scale*(0.5 - np.random.rand())
end_to_end_length = nondimensional_end_to_end_length_per_link * \
number_of_links*link_length
force = \
model.isometric.force(
np.array(end_to_end_length),
temperature
)
helmholtz_free_energy = \
model.isometric.helmholtz_free_energy(
np.array(end_to_end_length),
temperature
)
helmholtz_free_energy_out = \
model.isotensional.gibbs_free_energy(
np.array(force),
temperature
) + force*end_to_end_length
residual_abs = \
helmholtz_free_energy \
- helmholtz_free_energy_out \
- parameters.boltzmann_constant*temperature*np.log(
4.0*np.sin(np.arccos(np.exp(
-number_of_links*link_length/persistance_length
)))*np.pi**2*hinge_mass*link_length**2 *
parameters.boltzmann_constant*temperature /
parameters.planck_constant**2
)
residual_rel = residual_abs/helmholtz_free_energy
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_helmholtz_free_energy_per_link(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_end_to_end_length_per_link = \
parameters. \
nondimensional_end_to_end_length_per_link_reference + \
parameters. \
nondimensional_end_to_end_length_per_link_scale * \
(0.5 - np.random.rand())
temperature = \
parameters.temperature_reference + \
parameters.temperature_scale*(0.5 - np.random.rand())
end_to_end_length = nondimensional_end_to_end_length_per_link * \
number_of_links*link_length
force = \
model.isometric.force(
np.array(end_to_end_length),
temperature
)
helmholtz_free_energy_per_link = \
model.isometric.helmholtz_free_energy_per_link(
np.array(end_to_end_length),
temperature
)
helmholtz_free_energy_per_link_out = \
model.isotensional.gibbs_free_energy_per_link(
np.array(force),
temperature
) + force*end_to_end_length/number_of_links
residual_abs = \
helmholtz_free_energy_per_link \
- helmholtz_free_energy_per_link_out \
- parameters.boltzmann_constant*temperature*np.log(
4.0*np.sin(np.arccos(np.exp(
-number_of_links*link_length/persistance_length
)))*np.pi**2*hinge_mass*link_length**2 *
parameters.boltzmann_constant*temperature /
parameters.planck_constant**2
)/number_of_links
residual_rel = residual_abs/helmholtz_free_energy_per_link
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_relative_helmholtz_free_energy(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_end_to_end_length_per_link = \
parameters. \
nondimensional_end_to_end_length_per_link_reference + \
parameters. \
nondimensional_end_to_end_length_per_link_scale * \
(0.5 - np.random.rand())
temperature = \
parameters.temperature_reference + \
parameters.temperature_scale*(0.5 - np.random.rand())
end_to_end_length = nondimensional_end_to_end_length_per_link * \
number_of_links*link_length
force = \
model.isometric.force(
np.array(end_to_end_length),
temperature
)
relative_helmholtz_free_energy = \
model.isometric.relative_helmholtz_free_energy(
np.array(end_to_end_length),
temperature
)
relative_helmholtz_free_energy_out = \
model.isotensional.relative_gibbs_free_energy(
np.array(force),
temperature
) + force*end_to_end_length
residual_abs = \
relative_helmholtz_free_energy \
- relative_helmholtz_free_energy_out
residual_rel = residual_abs/relative_helmholtz_free_energy
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_relative_helmholtz_free_energy_per_link(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_end_to_end_length_per_link = \
parameters. \
nondimensional_end_to_end_length_per_link_reference + \
parameters. \
nondimensional_end_to_end_length_per_link_scale * \
(0.5 - np.random.rand())
temperature = \
parameters.temperature_reference + \
parameters.temperature_scale*(0.5 - np.random.rand())
end_to_end_length = nondimensional_end_to_end_length_per_link * \
number_of_links*link_length
force = \
model.isometric.force(
np.array(end_to_end_length),
temperature
)
relative_helmholtz_free_energy_per_link = \
model.isometric.relative_helmholtz_free_energy_per_link(
np.array(end_to_end_length),
temperature
)
relative_helmholtz_free_energy_per_link_out = \
model.isotensional.relative_gibbs_free_energy_per_link(
np.array(force),
temperature
) + force*end_to_end_length/number_of_links
residual_abs = \
relative_helmholtz_free_energy_per_link \
- relative_helmholtz_free_energy_per_link_out
residual_rel = residual_abs/relative_helmholtz_free_energy_per_link
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_nondimensional_helmholtz_free_energy(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_end_to_end_length_per_link = \
parameters. \
nondimensional_end_to_end_length_per_link_reference + \
parameters. \
nondimensional_end_to_end_length_per_link_scale * \
(0.5 - np.random.rand())
temperature = \
parameters.temperature_reference + \
parameters.temperature_scale*(0.5 - np.random.rand())
nondimensional_force = \
model.isometric.nondimensional_force(
np.array(nondimensional_end_to_end_length_per_link)
)
nondimensional_helmholtz_free_energy = \
model.isometric.nondimensional_helmholtz_free_energy(
np.array(nondimensional_end_to_end_length_per_link),
temperature
)
nondimensional_helmholtz_free_energy_out = \
model.isotensional.nondimensional_gibbs_free_energy(
np.array(nondimensional_force),
temperature
) + nondimensional_force * \
nondimensional_end_to_end_length_per_link*number_of_links
residual_abs = \
nondimensional_helmholtz_free_energy \
- nondimensional_helmholtz_free_energy_out \
- np.log(
4.0*np.sin(np.arccos(np.exp(
-number_of_links*link_length/persistance_length
)))*np.pi**2*hinge_mass*link_length**2 *
parameters.boltzmann_constant*temperature /
parameters.planck_constant**2
)
residual_rel = residual_abs / \
nondimensional_helmholtz_free_energy
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_nondimensional_helmholtz_free_energy_per_link(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_end_to_end_length_per_link = \
parameters. \
nondimensional_end_to_end_length_per_link_reference + \
parameters. \
nondimensional_end_to_end_length_per_link_scale * \
(0.5 - np.random.rand())
temperature = \
parameters.temperature_reference + \
parameters.temperature_scale*(0.5 - np.random.rand())
nondimensional_force = \
model.isometric.nondimensional_force(
np.array(nondimensional_end_to_end_length_per_link)
)
nondimensional_helmholtz_free_energy_per_link = \
model.isometric.nondimensional_helmholtz_free_energy_per_link(
np.array(nondimensional_end_to_end_length_per_link),
temperature
)
nondimensional_helmholtz_free_energy_per_link_out = \
model.isotensional.nondimensional_gibbs_free_energy_per_link(
np.array(nondimensional_force),
temperature
) + nondimensional_force * \
nondimensional_end_to_end_length_per_link
residual_abs = \
nondimensional_helmholtz_free_energy_per_link \
- nondimensional_helmholtz_free_energy_per_link_out \
- np.log(
4.0*np.sin(np.arccos(np.exp(
-number_of_links*link_length/persistance_length
)))*np.pi**2*hinge_mass*link_length**2 *
parameters.boltzmann_constant*temperature /
parameters.planck_constant**2
)/number_of_links
residual_rel = residual_abs / \
nondimensional_helmholtz_free_energy_per_link
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_nondimensional_relative_helmholtz_free_energy(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_end_to_end_length_per_link = \
parameters. \
nondimensional_end_to_end_length_per_link_reference + \
parameters. \
nondimensional_end_to_end_length_per_link_scale * \
(0.5 - np.random.rand())
nondimensional_force = \
model.isometric.nondimensional_force(
np.array(nondimensional_end_to_end_length_per_link)
)
nondimensional_relative_helmholtz_free_energy = \
model.isometric. \
nondimensional_relative_helmholtz_free_energy(
np.array(nondimensional_end_to_end_length_per_link)
)
nondimensional_relative_helmholtz_free_energy_out = \
model.isotensional. \
nondimensional_relative_gibbs_free_energy(
np.array(nondimensional_force)
) + nondimensional_force * \
nondimensional_end_to_end_length_per_link*number_of_links
residual_abs = \
nondimensional_relative_helmholtz_free_energy \
- nondimensional_relative_helmholtz_free_energy_out
residual_rel = residual_abs / \
nondimensional_relative_helmholtz_free_energy
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_nondimensional_relative_helmholtz_free_energy_per_link(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_end_to_end_length_per_link = \
parameters. \
nondimensional_end_to_end_length_per_link_reference + \
parameters. \
nondimensional_end_to_end_length_per_link_scale * \
(0.5 - np.random.rand())
nondimensional_force = \
model.isometric.nondimensional_force(
np.array(nondimensional_end_to_end_length_per_link)
)
nondimensional_relative_helmholtz_free_energy_per_link = \
model.isometric. \
nondimensional_relative_helmholtz_free_energy_per_link(
np.array(nondimensional_end_to_end_length_per_link)
)
nondimensional_relative_helmholtz_free_energy_per_link_out = \
model.isotensional. \
nondimensional_relative_gibbs_free_energy_per_link(
np.array(nondimensional_force)
) + nondimensional_force * \
nondimensional_end_to_end_length_per_link
residual_abs = \
nondimensional_relative_helmholtz_free_energy_per_link \
- nondimensional_relative_helmholtz_free_energy_per_link_out
residual_rel = residual_abs / \
nondimensional_relative_helmholtz_free_energy_per_link
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_gibbs_free_energy(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_force = \
parameters. \
nondimensional_force_reference + \
parameters. \
nondimensional_force_scale * \
(0.5 - np.random.rand())
temperature = \
parameters.temperature_reference + \
parameters.temperature_scale*(0.5 - np.random.rand())
force = nondimensional_force * \
parameters.boltzmann_constant*temperature/link_length
end_to_end_length = \
model.isotensional.end_to_end_length(
np.array(force),
temperature
)
gibbs_free_energy = \
model.isotensional.gibbs_free_energy(
np.array(force),
temperature
)
gibbs_free_energy_out = \
model.isometric.helmholtz_free_energy(
np.array(end_to_end_length),
temperature
) - force*end_to_end_length
residual_abs = \
gibbs_free_energy \
- gibbs_free_energy_out \
+ parameters.boltzmann_constant*temperature*np.log(
4.0*np.sin(np.arccos(np.exp(
-number_of_links*link_length/persistance_length
)))*np.pi**2*hinge_mass*link_length**2 *
parameters.boltzmann_constant*temperature /
parameters.planck_constant**2
)
residual_rel = residual_abs/gibbs_free_energy
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_gibbs_free_energy_per_link(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_force = \
parameters. \
nondimensional_force_reference + \
parameters. \
nondimensional_force_scale * \
(0.5 - np.random.rand())
temperature = \
parameters.temperature_reference + \
parameters.temperature_scale*(0.5 - np.random.rand())
force = nondimensional_force * \
parameters.boltzmann_constant*temperature/link_length
end_to_end_length = \
model.isotensional.end_to_end_length(
np.array(force),
temperature
)
gibbs_free_energy_per_link = \
model.isotensional.gibbs_free_energy_per_link(
np.array(force),
temperature
)
gibbs_free_energy_per_link_out = \
model.isometric.helmholtz_free_energy_per_link(
np.array(end_to_end_length),
temperature
) - force*end_to_end_length/number_of_links
residual_abs = \
gibbs_free_energy_per_link \
- gibbs_free_energy_per_link_out \
+ parameters.boltzmann_constant*temperature*np.log(
4.0*np.sin(np.arccos(np.exp(
-number_of_links*link_length/persistance_length
)))*np.pi**2*hinge_mass*link_length**2 *
parameters.boltzmann_constant*temperature /
parameters.planck_constant**2
)/number_of_links
residual_rel = residual_abs/gibbs_free_energy_per_link
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_relative_gibbs_free_energy(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_force = \
parameters. \
nondimensional_force_reference + \
parameters. \
nondimensional_force_scale * \
(0.5 - np.random.rand())
temperature = \
parameters.temperature_reference + \
parameters.temperature_scale*(0.5 - np.random.rand())
force = nondimensional_force * \
parameters.boltzmann_constant*temperature/link_length
end_to_end_length = \
model.isotensional.end_to_end_length(
np.array(force),
temperature
)
relative_gibbs_free_energy = \
model.isotensional.relative_gibbs_free_energy(
np.array(force),
temperature
)
relative_gibbs_free_energy_out = \
model.isometric.relative_helmholtz_free_energy(
np.array(end_to_end_length),
temperature
) - force*end_to_end_length
residual_abs = \
relative_gibbs_free_energy \
- relative_gibbs_free_energy_out
residual_rel = residual_abs/relative_gibbs_free_energy
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_relative_gibbs_free_energy_per_link(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_force = \
parameters. \
nondimensional_force_reference + \
parameters. \
nondimensional_force_scale * \
(0.5 - np.random.rand())
temperature = \
parameters.temperature_reference + \
parameters.temperature_scale*(0.5 - np.random.rand())
force = nondimensional_force * \
parameters.boltzmann_constant*temperature/link_length
end_to_end_length = \
model.isotensional.end_to_end_length(
np.array(force),
temperature
)
relative_gibbs_free_energy_per_link = \
model.isotensional.relative_gibbs_free_energy_per_link(
np.array(force),
temperature
)
relative_gibbs_free_energy_per_link_out = \
model.isometric.relative_helmholtz_free_energy_per_link(
np.array(end_to_end_length),
temperature
) - force*end_to_end_length/number_of_links
residual_abs = \
relative_gibbs_free_energy_per_link \
- relative_gibbs_free_energy_per_link_out
residual_rel = residual_abs/relative_gibbs_free_energy_per_link
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_nondimensional_gibbs_free_energy(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_force = \
parameters. \
nondimensional_force_reference + \
parameters. \
nondimensional_force_scale * \
(0.5 - np.random.rand())
temperature = \
parameters.temperature_reference + \
parameters.temperature_scale*(0.5 - np.random.rand())
nondimensional_end_to_end_length_per_link = \
model.isotensional.nondimensional_end_to_end_length_per_link(
np.array(nondimensional_force)
)
nondimensional_gibbs_free_energy = \
model.isotensional.nondimensional_gibbs_free_energy(
np.array(nondimensional_force),
temperature
)
nondimensional_gibbs_free_energy_out = \
model.isometric.nondimensional_helmholtz_free_energy(
np.array(nondimensional_end_to_end_length_per_link),
temperature
) - nondimensional_force * \
nondimensional_end_to_end_length_per_link*number_of_links
residual_abs = \
nondimensional_gibbs_free_energy \
- nondimensional_gibbs_free_energy_out \
+ np.log(
4.0*np.sin(np.arccos(np.exp(
-number_of_links*link_length/persistance_length
)))*np.pi**2*hinge_mass*link_length**2 *
parameters.boltzmann_constant*temperature /
parameters.planck_constant**2
)
residual_rel = residual_abs / \
nondimensional_gibbs_free_energy
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_nondimensional_gibbs_free_energy_per_link(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_force = \
parameters. \
nondimensional_force_reference + \
parameters. \
nondimensional_force_scale * \
(0.5 - np.random.rand())
temperature = \
parameters.temperature_reference + \
parameters.temperature_scale*(0.5 - np.random.rand())
nondimensional_end_to_end_length_per_link = \
model.isotensional.nondimensional_end_to_end_length_per_link(
np.array(nondimensional_force)
)
nondimensional_gibbs_free_energy_per_link = \
model.isotensional.nondimensional_gibbs_free_energy_per_link(
np.array(nondimensional_force),
temperature
)
nondimensional_gibbs_free_energy_per_link_out = \
model.isometric.nondimensional_helmholtz_free_energy_per_link(
np.array(nondimensional_end_to_end_length_per_link),
temperature
) - nondimensional_force * \
nondimensional_end_to_end_length_per_link
residual_abs = \
nondimensional_gibbs_free_energy_per_link \
- nondimensional_gibbs_free_energy_per_link_out \
+ np.log(
4.0*np.sin(np.arccos(np.exp(
-number_of_links*link_length/persistance_length
)))*np.pi**2*hinge_mass*link_length**2 *
parameters.boltzmann_constant*temperature /
parameters.planck_constant**2
)/number_of_links
residual_rel = residual_abs / \
nondimensional_gibbs_free_energy_per_link
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_nondimensional_relative_gibbs_free_energy(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_force = \
parameters. \
nondimensional_force_reference + \
parameters. \
nondimensional_force_scale * \
(0.5 - np.random.rand())
nondimensional_end_to_end_length_per_link = \
model.isotensional.nondimensional_end_to_end_length_per_link(
np.array(nondimensional_force)
)
nondimensional_relative_gibbs_free_energy = \
model.isotensional. \
nondimensional_relative_gibbs_free_energy(
np.array(nondimensional_force)
)
nondimensional_relative_gibbs_free_energy_out = \
model.isometric. \
nondimensional_relative_helmholtz_free_energy(
np.array(nondimensional_end_to_end_length_per_link)
) - nondimensional_force * \
nondimensional_end_to_end_length_per_link*number_of_links
residual_abs = \
nondimensional_relative_gibbs_free_energy \
- nondimensional_relative_gibbs_free_energy_out
residual_rel = residual_abs / \
nondimensional_relative_gibbs_free_energy
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)
def test_nondimensional_relative_gibbs_free_energy_per_link(self):
for _ in range(parameters.number_of_loops):
number_of_links = parameters.number_of_links_maximum
link_length = \
parameters.link_length_reference + \
parameters.link_length_scale*(0.5 - np.random.rand())
hinge_mass = \
parameters.hinge_mass_reference + \
parameters.hinge_mass_scale*(0.5 - np.random.rand())
persistance_length = \
parameters.nondimensional_persistance_length_small * \
number_of_links*link_length
model = WLC(
number_of_links,
link_length,
hinge_mass,
persistance_length
)
nondimensional_force = \
parameters. \
nondimensional_force_reference + \
parameters. \
nondimensional_force_scale * \
(0.5 - np.random.rand())
nondimensional_end_to_end_length_per_link = \
model.isotensional.nondimensional_end_to_end_length_per_link(
np.array(nondimensional_force)
)
nondimensional_relative_gibbs_free_energy_per_link = \
model.isotensional. \
nondimensional_relative_gibbs_free_energy_per_link(
np.array(nondimensional_force)
)
nondimensional_relative_gibbs_free_energy_per_link_out = \
model.isometric. \
nondimensional_relative_helmholtz_free_energy_per_link(
np.array(nondimensional_end_to_end_length_per_link)
) - nondimensional_force * \
nondimensional_end_to_end_length_per_link
residual_abs = \
nondimensional_relative_gibbs_free_energy_per_link \
- nondimensional_relative_gibbs_free_energy_per_link_out
residual_rel = residual_abs / \
nondimensional_relative_gibbs_free_energy_per_link
self.assertLessEqual(
np.abs(residual_rel),
parameters.rel_tol_thermodynamic_limit
)