Merge pull request #163 from sandialabs/dev

more Julia testing

Author: mrbuche

.github/workflows/julia.yml

@@ -34,3 +34,16 @@ jobs:
       - name: format
         if: runner.os == 'Linux'
         run: julia -e 'using Pkg; Pkg.add("JuliaFormatter"); using JuliaFormatter; if format("./") == true; exit(0); else exit(1); end'
+  register:
+    if: github.event_name == 'release'
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/github-script@v6
+        with:
+          script: |
+            github.rest.repos.createCommitComment({
+              owner: context.repo.owner,
+              repo: context.repo.repo,
+              commit_sha: context.sha,
+              body: '@JuliaRegistrator register'
+            })

Cargo.toml

@@ -1,6 +1,6 @@
 [package]
 name = "polymers"
-version = "0.1.2"
+version = "0.1.3"
 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 = "0.1.2"
+version = "0.1.3"
 
 [deps]
 DocStringExtensions = "ffbed154-4ef7-542d-bbb7-c09d3a79fcae"

src/physics/single_chain/mod.jl

@@ -3,7 +3,6 @@ Single-chain models for polymer physics.
 """
 module SingleChain
 
-include("test.jl")
 include("ideal/mod.jl")
 include("fjc/mod.jl")
 include("efjc/mod.jl")
@@ -23,4 +22,82 @@ function integrate(
     return sum(map(fun, lower_lim .+ (0.5 .+ collect(range(0, num_points - 1))) * dx)) * dx
 end
 
+struct Parameters
+    abs_tol::Float64
+    rel_tol::Float64
+    rel_tol_thermodynamic_limit::Float64
+    log_log_tol::Float64
+    log_log_scale::Float64
+    number_of_loops::UInt32
+    hinge_mass_reference::Float64
+    hinge_mass_scale::Float64
+    link_length_reference::Float64
+    link_length_scale::Float64
+    number_of_links_minimum::UInt8
+    number_of_links_maximum::UInt8
+    link_stiffness_reference::Float64
+    link_stiffness_scale::Float64
+    nondimensional_link_stiffness_large::Float64
+    nondimensional_link_stiffness_medium::Float64
+    well_width_reference::Float64
+    well_width_scale::Float64
+    nondimensional_well_width_small::Float64
+    nondimensional_end_to_end_length_per_link_reference::Float64
+    nondimensional_end_to_end_length_per_link_scale::Float64
+    nondimensional_end_to_end_length_per_link_small::Float64
+    nondimensional_force_reference::Float64
+    nondimensional_force_scale::Float64
+    nondimensional_force_small::Float64
+    nondimensional_potential_distance_reference::Float64
+    nondimensional_potential_distance_scale::Float64
+    nondimensional_potential_distance_small::Float64
+    nondimensional_potential_distance_large_1::Float64
+    nondimensional_potential_distance_large_2::Float64
+    nondimensional_potential_stiffness_reference::Float64
+    nondimensional_potential_stiffness_scale::Float64
+    nondimensional_potential_stiffness_small::Float64
+    nondimensional_potential_stiffness_large::Float64
+    temperature_reference::Float64
+    temperature_scale::Float64
+end
+
+parameters = Parameters(
+    1e-7,
+    1e-5,
+    1e-1,
+    5e-1,
+    12e-1,
+    8,
+    1e0,
+    1e0,
+    1e0,
+    1e0,
+    0x08,
+    0x19,
+    5e5,
+    99e4,
+    1e4,
+    1e1,
+    99e-2,
+    5e-1,
+    1e-2,
+    5e-1,
+    99e-2,
+    25e-2,
+    5e1,
+    1e2,
+    75e-2,
+    1e0,
+    2e0,
+    33e-2,
+    1e1,
+    1e1 + 25e-1,
+    5e1,
+    1e2,
+    1e-2,
+    1e2,
+    3e2,
+    1e2,
+)
+
 end