Merge pull request #175 from sandialabs/fjc-isometric-legendre

FJC isometric legendre tests

Cargo.toml

@@ -1,6 +1,6 @@
 [package]
 name = "polymers"
-version = "0.3.0"
+version = "0.3.1"
 edition = "2021"
 description = "Polymers Modeling Library"
 license = "BSD-3-Clause"

Project.toml

@@ -1,7 +1,7 @@
 name = "Polymers"
 uuid = "8aef037c-a721-4e8a-9d81-eb7093daef2c"
 authors = ["mrbuche <[email protected]>"]
-version = "0.3.0"
+version = "0.3.1"
 
 [deps]
 DocStringExtensions = "ffbed154-4ef7-542d-bbb7-c09d3a79fcae"

src/physics/single_chain/fjc/thermodynamics/isometric/legendre/mod.jl

@@ -153,8 +153,7 @@ function force(
 end
 
 """
-The expected nondimensional force as a function ``\\eta`` of the applied nondimensional end-to-end length per link ``\\gamma``,
-parameterized by the number of links ``N_b``,
+The expected nondimensional force as a function ``\\eta`` of the applied nondimensional end-to-end length per link ``\\gamma``.
 
 ```math
 \\eta(\\gamma) \\sim \\mathcal{L}^{-1}(\\gamma) \\quad \\text{for } N_b\\gg 1,
@@ -450,7 +449,6 @@ end
 
 """
 The nondimensional relative Helmholtz free energy per link ``\\Delta\\vartheta\\equiv\\beta\\Delta\\psi/N_b`` as a function of the applied nondimensional end-to-end length per link ``\\gamma`` and temperature ``T``,
-parameterized by the number of links ``N_b``,
 given by [Buche and Silberstein](https://doi.org/10.1016/j.jmps.2021.104593) as
 
 ```math

src/physics/single_chain/fjc/thermodynamics/isometric/legendre/mod.rs

@@ -50,7 +50,7 @@ pub fn force(number_of_links: &u8, link_length: &f64, end_to_end_length: &f64, t
     BOLTZMANN_CONSTANT*temperature/link_length*nondimensional_force(&(end_to_end_length/((*number_of_links as f64)*link_length)))
 }
 
-/// The expected nondimensional force as a function of the applied nondimensional end-to-end length per link, parameterized by the number of links.
+/// The expected nondimensional force as a function of the applied nondimensional end-to-end length per link.
 pub fn nondimensional_force(nondimensional_end_to_end_length_per_link: &f64) -> f64
 {
     inverse_langevin(nondimensional_end_to_end_length_per_link)
@@ -98,7 +98,7 @@ pub fn nondimensional_relative_helmholtz_free_energy(number_of_links: &u8, nondi
     nondimensional_relative_helmholtz_free_energy_per_link(nondimensional_end_to_end_length_per_link)*(*number_of_links as f64)
 }
 
-/// The nondimensional relative Helmholtz free energy per link as a function of the nondimensional end-to-end length per link, parameterized by the number of links.
+/// The nondimensional relative Helmholtz free energy per link as a function of the nondimensional end-to-end length per link.
 pub fn nondimensional_relative_helmholtz_free_energy_per_link(nondimensional_end_to_end_length_per_link: &f64) -> f64
 {
     let nondimensional_force = nondimensional_force(nondimensional_end_to_end_length_per_link);
@@ -116,7 +116,7 @@ pub fn equilibrium_distribution(number_of_links: &u8, link_length: &f64, normali
 pub fn nondimensional_equilibrium_distribution(number_of_links: &u8, normalization_nondimensional_equilibrium_distribution: &f64, nondimensional_end_to_end_length_per_link: &f64) -> f64
 {
     let nondimensional_force = nondimensional_force(nondimensional_end_to_end_length_per_link);
-(nondimensional_force.sinh()/nondimensional_force*(-nondimensional_force**nondimensional_end_to_end_length_per_link).exp()).powi(*number_of_links as i32)/normalization_nondimensional_equilibrium_distribution
+    (nondimensional_force.sinh()/nondimensional_force*(-nondimensional_force**nondimensional_end_to_end_length_per_link).exp()).powi(*number_of_links as i32)/normalization_nondimensional_equilibrium_distribution
 }
 
 /// The equilibrium probability density of end-to-end lengths as a function of the end-to-end length, parameterized by the number of links and link length.