added extremum thing to force, but not Laplace; seems to fail as ofte…

…n or even less often than absolute free energies; overall still some finnickiness
sandialabs · May 8, 2023 · fda75f2 · fda75f2
1 parent 720780b
commit fda75f2
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diff --git a/src/physics/single_chain/wlc/thermodynamics/test.jl b/src/physics/single_chain/wlc/thermodynamics/test.jl
@@ -104,7 +104,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::end_to_end_length" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -131,7 +131,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::end_to_end_length_per_link" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -160,7 +160,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::nondimensional_end_to_end_length" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -188,7 +188,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::nondimensional_end_to_end_length_per_link" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -217,7 +217,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::force" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -243,7 +243,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::nondimensional_force" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -270,7 +270,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::helmholtz_free_energy" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -301,7 +301,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::helmholtz_free_energy_per_link" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -333,7 +333,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::relative_helmholtz_free_energy" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -364,7 +364,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::relative_helmholtz_free_energy_per_link" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -401,7 +401,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::nondimensional_helmholtz_free_energy" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -439,7 +439,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::nondimensional_helmholtz_free_energy_per_link" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -476,7 +476,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::nondimensional_relative_helmholtz_free_energy" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -511,7 +511,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::nondimensional_relative_helmholtz_free_energy_per_link" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -544,7 +544,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::gibbs_free_energy" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -573,7 +573,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::gibbs_free_energy_per_link" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -604,7 +604,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::relative_gibbs_free_energy" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -634,7 +634,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::relative_gibbs_free_energy_per_link" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -668,7 +668,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::nondimensional_gibbs_free_energy" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -708,7 +708,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::nondimensional_gibbs_free_energy_per_link" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -747,7 +747,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::nondimensional_relative_gibbs_free_energy" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =
@@ -784,7 +784,7 @@ end
 
 @testset "physics::single_chain::wlc::thermodynamics::test::thermodynamic_limit::nondimensional_relative_gibbs_free_energy_per_link" begin
     for _ = 1:parameters.number_of_loops
-        number_of_links = parameters.number_of_links_minimum
+        number_of_links = parameters.number_of_links_maximum
         link_length =
             parameters.link_length_reference + parameters.link_length_scale * (0.5 - rand())
         hinge_mass =

diff --git a/src/physics/single_chain/wlc/thermodynamics/test.py b/src/physics/single_chain/wlc/thermodynamics/test.py
@@ -154,7 +154,7 @@ def test_end_to_end_length(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -206,7 +206,7 @@ def test_end_to_end_length_per_link(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -260,7 +260,7 @@ def test_nondimensional_end_to_end_length(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -307,7 +307,7 @@ def test_nondimensional_end_to_end_length_per_link(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -353,7 +353,7 @@ def test_force(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -405,7 +405,7 @@ def test_nondimensional_force(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -450,7 +450,7 @@ def test_helmholtz_free_energy(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -514,7 +514,7 @@ def test_helmholtz_free_energy_per_link(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -578,7 +578,7 @@ def test_relative_helmholtz_free_energy(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -635,7 +635,7 @@ def test_relative_helmholtz_free_energy_per_link(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -692,7 +692,7 @@ def test_nondimensional_helmholtz_free_energy(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -755,7 +755,7 @@ def test_nondimensional_helmholtz_free_energy_per_link(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -818,7 +818,7 @@ def test_nondimensional_relative_helmholtz_free_energy(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -871,7 +871,7 @@ def test_nondimensional_relative_helmholtz_free_energy_per_link(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -924,7 +924,7 @@ def test_gibbs_free_energy(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -988,7 +988,7 @@ def test_gibbs_free_energy_per_link(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -1052,7 +1052,7 @@ def test_relative_gibbs_free_energy(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -1109,7 +1109,7 @@ def test_relative_gibbs_free_energy_per_link(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -1166,7 +1166,7 @@ def test_nondimensional_gibbs_free_energy(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -1229,7 +1229,7 @@ def test_nondimensional_gibbs_free_energy_per_link(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -1292,7 +1292,7 @@ def test_nondimensional_relative_gibbs_free_energy(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())
@@ -1345,7 +1345,7 @@ def test_nondimensional_relative_gibbs_free_energy_per_link(self):
 
         """
         for _ in range(parameters.number_of_loops):
-            number_of_links = parameters.number_of_links_minimum
+            number_of_links = parameters.number_of_links_maximum
             link_length = \
                 parameters.link_length_reference + \
                 parameters.link_length_scale*(0.5 - np.random.rand())