Merge branch 'master' of https://github.com/MartinAchondo/XPPBE

papers/PINN_PB_paper/main.py

@@ -4,10 +4,14 @@
 from xppbe import Simulation
 
 yaml_path = 'path_to_input_file.yaml'   # example 'input_files/BI/BI_WA_TF_FF_SI_SO.yaml'
+yaml_path = 'input_files/BI/BI_WA_TF_FF_SI_SO.yaml'
+
 molecule_dir = None                     # Use default molecule directory if None, calling xppbe/Molecules/
 
+results_path = f'results/{yaml_path.split("/")[-1].replace(".yaml","")}'   # example to use the name of the .yaml file
+
 # Creation of the simulation object
-simulation = Simulation(yaml_path, molecule_dir)
+simulation = Simulation(yaml_path, molecule_dir, results_path)
 
 # Setup the PINN model and parameters from the YAML configuration
 simulation.create_simulation()
@@ -30,15 +34,21 @@
 post.plot_G_solv_history();
 
 # Different plots of the reaction field
-post.plot_phi_line(value='react');
+import numpy as np
+post.plot_phi_line(value='react', theta=0, phi=np.pi/2);
 post.plot_phi_contour(value='react');
+post.plot_interface_3D(value='react', ext='png');
 post.plot_interface_3D(value='react', ext='html');
 
 # Save relevant information
 post.save_values_file()
 post.save_model_summary();
 
-
-
-
-
+# To compare to a known method, use known_method as 'analytic_Born_Ion', 'Spherical_Harmonics', 'PBJ', 'APBS'
+known_method = 'analytic_Born_Ion'
+post.values_for_paper(err_method=known_method)
+post.plot_G_solv_history(known_method);
+post.plot_phi_line_aprox_known(known_method, value='react',theta=0, phi=np.pi/2)
+post.plot_phi_line_aprox_known(known_method, value='react',theta=np.pi/2, phi=np.pi/2)
+post.plot_phi_line_aprox_known(known_method, value='react', theta=np.pi/2, phi=np.pi)
+post.plot_interface_error(known_method, type_e='absolute', scale='log', ext='png')