TDCRPy 1.8.15__tar.gz → 1.8.17__tar.gz

{TDCRPy-1.8.15 → TDCRPy-1.8.17}/MANIFEST.in

@@ -7,5 +7,6 @@ include tdrcpy/Quenching/alpha_toulene.txt
 include tdrcpy/Quenching/TandataUG.txt
 include tdrcpy/EfficiencyCurves/*/*.txt
 include tdrcpy/MCNP-MATRIX/matrice/fichier/*.txt
+include tdrcpy/Micelle/*.csv
 include ../*.html
 include ../docs/_build/html/*.html

{TDCRPy-1.8.15/TDCRPy.egg-info → TDCRPy-1.8.17}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: TDCRPy
-Version: 1.8.15
+Version: 1.8.17
 Summary: TDCR model
 Home-page: https://pypi.org/project/TDCRPy/
 Author: RomainCoulon (Romain Coulon)
@@ -224,10 +224,12 @@ By default, the Monte-Carlo model is not applied for the following list radionuc
 An advanced setting can be configured in the `config.toml` file for functions `TDCRPy.TDCRPy()` and `TDCRoptimize.eff()`. In this file:
 *  By default `Y = True` so that the analytical model is applied for solution containing only pure beta emitting radionuclides. If you would like to apply the MC calculation also for these nuclides, set `Y = False`.
 *  The list of radionuclides for which the analytical model is applied is defined by default such as `radListPureBeta = H-3, C-14, S-35, Ca-45, Ni-63, Sr-89, Sr-90, Tc-99, Pm-147, Pu-241`.
-*  The number of bins to discretize the linear energy space for quenching calculation for the radionuclides listed above has been set to induce an error from numerical approximation below 10^-4^. Thus the parameter `nE = 7000, 1000, 1000, 500, 2000, 50, 200, 500, 1000, 7000`.
+*  The number of bins to discretize the linear energy space for quenching calculation for the radionuclides listed above has been set to induce an error from numerical approximation below 10^-4^. Thus the parameter `nE = 7000, 1000, 1000, 500, 2000, 500, 200, 500, 1000, 7000`.
 *  In the case of Monte-Carlo calculation, the number of bins to discretize the linear energy space for quenching calculation can be adjusted. `nE_electron` and `nE_alpha` parameters for respectively electrons and alpha particles are respectiveley set by default such as `nE_electron = 1000`
 and `nE_alpha = 1000`. These values ensure an error on quenched energy estimation from numerical approximation below 10^-3^.
 * By default the calculation is set for Ultima-Gold cocktail mixed with a small amount of aqueous solution. You can adapt for a specific scintillator by changing the `density` (default `density=0.96`), the mean charge number `Z` (default `Z=5.2`) and the mean mass number `A` (default `A=11.04`) of the scintillator.
+* To process photoelectric interactions, the atomic concentration of the scintillator is spectified. By default `pH = 0.578772`, `pC = 0.338741`, `pN = 0.000302`, `pO = 0.082022`, `pP = 0.000092`, `pCl = 0.000071`
+* A correction due reverse micelles in the scintillator is implemented. The diameter of the micelles and the fraction of aqueous solution is specified. By defaut `diam_micelle = 2`, `fAq = 0.1`
 * To optimize the speed of the Monte-Carlo calculation, a spline interpolation on precalculated quenched energy is applied. The parameter `depthSpline` (default `depthSpline = 5`) sets the number of bins on each side of the energy point on which the interpolation is applied. The parameter `Einterp` (default `Einterp = 1`) set the energy (in keV) above which the interpolation is applied.
 
 ### TDCRoptimize.eff()

{TDCRPy-1.8.15 → TDCRPy-1.8.17}/README.md

@@ -194,10 +194,12 @@ By default, the Monte-Carlo model is not applied for the following list radionuc
 An advanced setting can be configured in the `config.toml` file for functions `TDCRPy.TDCRPy()` and `TDCRoptimize.eff()`. In this file:
 *  By default `Y = True` so that the analytical model is applied for solution containing only pure beta emitting radionuclides. If you would like to apply the MC calculation also for these nuclides, set `Y = False`.
 *  The list of radionuclides for which the analytical model is applied is defined by default such as `radListPureBeta = H-3, C-14, S-35, Ca-45, Ni-63, Sr-89, Sr-90, Tc-99, Pm-147, Pu-241`.
-*  The number of bins to discretize the linear energy space for quenching calculation for the radionuclides listed above has been set to induce an error from numerical approximation below 10^-4^. Thus the parameter `nE = 7000, 1000, 1000, 500, 2000, 50, 200, 500, 1000, 7000`.
+*  The number of bins to discretize the linear energy space for quenching calculation for the radionuclides listed above has been set to induce an error from numerical approximation below 10^-4^. Thus the parameter `nE = 7000, 1000, 1000, 500, 2000, 500, 200, 500, 1000, 7000`.
 *  In the case of Monte-Carlo calculation, the number of bins to discretize the linear energy space for quenching calculation can be adjusted. `nE_electron` and `nE_alpha` parameters for respectively electrons and alpha particles are respectiveley set by default such as `nE_electron = 1000`
 and `nE_alpha = 1000`. These values ensure an error on quenched energy estimation from numerical approximation below 10^-3^.
 * By default the calculation is set for Ultima-Gold cocktail mixed with a small amount of aqueous solution. You can adapt for a specific scintillator by changing the `density` (default `density=0.96`), the mean charge number `Z` (default `Z=5.2`) and the mean mass number `A` (default `A=11.04`) of the scintillator.
+* To process photoelectric interactions, the atomic concentration of the scintillator is spectified. By default `pH = 0.578772`, `pC = 0.338741`, `pN = 0.000302`, `pO = 0.082022`, `pP = 0.000092`, `pCl = 0.000071`
+* A correction due reverse micelles in the scintillator is implemented. The diameter of the micelles and the fraction of aqueous solution is specified. By defaut `diam_micelle = 2`, `fAq = 0.1`
 * To optimize the speed of the Monte-Carlo calculation, a spline interpolation on precalculated quenched energy is applied. The parameter `depthSpline` (default `depthSpline = 5`) sets the number of bins on each side of the energy point on which the interpolation is applied. The parameter `Einterp` (default `Einterp = 1`) set the energy (in keV) above which the interpolation is applied.
 
 ### TDCRoptimize.eff()

{TDCRPy-1.8.15 → TDCRPy-1.8.17/TDCRPy.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: TDCRPy
-Version: 1.8.15
+Version: 1.8.17
 Summary: TDCR model
 Home-page: https://pypi.org/project/TDCRPy/
 Author: RomainCoulon (Romain Coulon)
@@ -224,10 +224,12 @@ By default, the Monte-Carlo model is not applied for the following list radionuc
 An advanced setting can be configured in the `config.toml` file for functions `TDCRPy.TDCRPy()` and `TDCRoptimize.eff()`. In this file:
 *  By default `Y = True` so that the analytical model is applied for solution containing only pure beta emitting radionuclides. If you would like to apply the MC calculation also for these nuclides, set `Y = False`.
 *  The list of radionuclides for which the analytical model is applied is defined by default such as `radListPureBeta = H-3, C-14, S-35, Ca-45, Ni-63, Sr-89, Sr-90, Tc-99, Pm-147, Pu-241`.
-*  The number of bins to discretize the linear energy space for quenching calculation for the radionuclides listed above has been set to induce an error from numerical approximation below 10^-4^. Thus the parameter `nE = 7000, 1000, 1000, 500, 2000, 50, 200, 500, 1000, 7000`.
+*  The number of bins to discretize the linear energy space for quenching calculation for the radionuclides listed above has been set to induce an error from numerical approximation below 10^-4^. Thus the parameter `nE = 7000, 1000, 1000, 500, 2000, 500, 200, 500, 1000, 7000`.
 *  In the case of Monte-Carlo calculation, the number of bins to discretize the linear energy space for quenching calculation can be adjusted. `nE_electron` and `nE_alpha` parameters for respectively electrons and alpha particles are respectiveley set by default such as `nE_electron = 1000`
 and `nE_alpha = 1000`. These values ensure an error on quenched energy estimation from numerical approximation below 10^-3^.
 * By default the calculation is set for Ultima-Gold cocktail mixed with a small amount of aqueous solution. You can adapt for a specific scintillator by changing the `density` (default `density=0.96`), the mean charge number `Z` (default `Z=5.2`) and the mean mass number `A` (default `A=11.04`) of the scintillator.
+* To process photoelectric interactions, the atomic concentration of the scintillator is spectified. By default `pH = 0.578772`, `pC = 0.338741`, `pN = 0.000302`, `pO = 0.082022`, `pP = 0.000092`, `pCl = 0.000071`
+* A correction due reverse micelles in the scintillator is implemented. The diameter of the micelles and the fraction of aqueous solution is specified. By defaut `diam_micelle = 2`, `fAq = 0.1`
 * To optimize the speed of the Monte-Carlo calculation, a spline interpolation on precalculated quenched energy is applied. The parameter `depthSpline` (default `depthSpline = 5`) sets the number of bins on each side of the energy point on which the interpolation is applied. The parameter `Einterp` (default `Einterp = 1`) set the energy (in keV) above which the interpolation is applied.
 
 ### TDCRoptimize.eff()

{TDCRPy-1.8.15 → TDCRPy-1.8.17}/TDCRPy.egg-info/SOURCES.txt

@@ -1051,6 +1051,8 @@ tdcrpy/MCNP-MATRIX/matrice/fichier/matrice_16ml-beta-_200_2000k.txt
 tdcrpy/MCNP-MATRIX/matrice/fichier/matrice_16ml-photon_1_200k.txt
 tdcrpy/MCNP-MATRIX/matrice/fichier/matrice_16ml-photon_2000_10000k.txt
 tdcrpy/MCNP-MATRIX/matrice/fichier/matrice_16ml-photon_200_2000k.txt
+tdcrpy/Micelle/2nmfaq01.csv
+tdcrpy/Micelle/faq01.csv
 tdcrpy/Quenching/QuenchEnergyAlpha_0.015.txt
 tdcrpy/Quenching/QuenchEnergyAlpha_1.1e-05.txt
 tdcrpy/Quenching/QuenchEnergyAlpha_1.2e-05.txt

{TDCRPy-1.8.15 → TDCRPy-1.8.17}/setup.py

@@ -2,7 +2,7 @@ from setuptools import setup, find_packages
 import codecs
 import os
 
-VERSION = "1.8.15"
+VERSION = "1.8.17"
 DESCRIPTION = "TDCR model"
 
 with open("README.md", "r") as f:
@@ -50,5 +50,6 @@ setup(
 		'MCNP-MATRIX/matrice/fichier/*.txt',
 		'MCNP-MATRIX/Spectra_for_analytical_model/*.txt',
 		'EfficiencyCurves/*/*.txt',
+                'Micelle/*.csv',
 		]},
 )

TDCRPy-1.8.17/tdcrpy/Micelle/2nmfaq01.csv

@@ -0,0 +1,150 @@
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+1480;0.9;0.9;0.9;0.9;0.9
+1490;0.9;0.9;0.9;0.9;0.9
+1500;0.9;0.9;0.9;0.9;0.9

{TDCRPy-1.8.15 → TDCRPy-1.8.17}/tdcrpy/TDCRPy.py

@@ -167,6 +167,7 @@ def TDCRPy(L, TD, TAB, TBC, TAC, Rad, pmf_1, N, kB, V, mode, mode2, Display=Fals
     config.read(file_conf)
     tau=config["Inputs"].getfloat("tau")
     Y=config["Inputs"].getboolean("Y")
+    micCorr=config["Inputs"].getboolean("micCorr")
     radListPureBeta=config["Inputs"].get("radListPureBeta")
     radListPureBeta=radListPureBeta.replace(" ","")
     radListPureBeta=radListPureBeta.split(',')
@@ -659,6 +660,7 @@ def TDCRPy(L, TD, TAB, TBC, TAC, Rad, pmf_1, N, kB, V, mode, mode2, Display=Fals
                     e_quenching.append(energy_vec[i])
                 elif p == "electron" or p == "positron":
                     energy_vec[i] = tl.Em_e(energy_vec_initial[i]*1e3,energy_vec[i]*1e3,kB*1e3,nE_electron)*1e-3
+                    if micCorr: energy_vec[i] = energy_vec[i]*tl.micelleLoss(energy_vec_initial[i])
                     e_quenching.append(energy_vec[i])
                 else:
                     e_quenching.append(0)
@@ -677,6 +679,7 @@ def TDCRPy(L, TD, TAB, TBC, TAC, Rad, pmf_1, N, kB, V, mode, mode2, Display=Fals
                         e_quenching2.append(energy_vec2[i])
                     elif p == "electron" or p == "positron":
                         energy_vec2[i] = tl.Em_e(energy_vec_initial2[i]*1e3,energy_vec2[i]*1e3,kB*1e3,nE_electron)*1e-3
+                        if micCorr: energy_vec2[i] = energy_vec2[i]*tl.micelleLoss(energy_vec_initial2[i])
                         e_quenching2.append(energy_vec2[i])
                     else:
                         e_quenching2.append(0) 

{TDCRPy-1.8.15 → TDCRPy-1.8.17}/tdcrpy/TDCR_model_lib.py

@@ -40,6 +40,8 @@ A = config["Inputs"].getfloat("A")
 depthSpline = config["Inputs"].getint("depthSpline")
 Einterp_a = config["Inputs"].getfloat("Einterp_a")
 Einterp_e = config["Inputs"].getfloat("Einterp_e")
+diam_micelle = config["Inputs"].getfloat("diam_micelle")
+fAq = config["Inputs"].getfloat("fAq")
 
 # import PenNuc data
 with importlib.resources.as_file(files('tdcrpy').joinpath('decayData')) as data_path:
@@ -179,6 +181,17 @@ for ikB in kB_e:
     Em_electron.append(line)
 
 
+micelle_E = []; micelle_S = []
+with importlib.resources.as_file(files('tdcrpy').joinpath('Micelle')) as data_path:
+    tamptxt = "faq01.csv"
+    fid = open(data_path / tamptxt)
+line = fid.readlines()
+for iline in line:
+    iline=iline.replace("\n","").split(";")
+    micelle_E.append(float(iline[0]))
+    micelle_S.append([float(x) for x in iline[1:]])
+micelle_S = np.asarray(micelle_S)
+
 """
 ======= Library of functions =======
 """
@@ -965,9 +978,40 @@ def Em_e(Ei, Ed, kB, nE, Et = Einterp_e*1e3, kB_vec = kB_e):
     return r
 
 
+#============================================================================================
+
+#============================================================================================
 
+#========================= Reverse micelle treatment ========================================
 
+def micelleLoss(E,*, fAq=fAq, diam_micelle=diam_micelle, e_vec=micelle_E, data=micelle_S):
+    """
+    Estimation of the energy deposited ratio due to loss in reversed micelles.
+    The function carries out interpolation in values estimated with GENAT4-DNA
+    in: Nedjadi et al. Applied Radiation and Isotopes, Volume 125, 2017, Pages 94-107,
+    https://doi.org/10.1016/j.apradiso.2017.04.020
+    
+    Parameters
+    ----------
+    E : float
+        Initial energy of the electron. (in keV)
+    fAq : float, optional
+        Aqueous fraction. The default is fAq.    
+    diam_micelle : float, optional
+        Diameter of micelles (in nm). The default is diam_micelle.    
+    e_vec : list, optional
+        Tabulated data of considered energies (in eV). The default is micelle_E.    
+    data : list, optional
+        Tabulated data of energy deposited ratio. The default is micelle_S.
 
+    Returns
+    -------
+    S : float
+        energy deposited ratio (keV)
+    """
+    micDiam = np.array([0.5, 1.0, 2.0, 3.0, 4.0]) #nm
+    S=np.interp(E*1e3, e_vec, micelle_S[:,np.argwhere(micDiam==diam_micelle)[0][0]])*(1-fAq)/0.9
+    return S
 
 
 #============================================================================================

{TDCRPy-1.8.15 → TDCRPy-1.8.17}/tdcrpy/config.toml

@@ -32,6 +32,13 @@ pN = 0.000302
 pO = 0.082022
 pP = 0.000092
 pCl = 0.000071
+# properties on reverse micelles
+# applied reverse micelle correction
+micCorr = True
+# diameter of the micelles in nm (possible values: 0.5, 1.0, 2.0, 3.0, 4.0)
+diam_micelle = 2
+# acqueous fraction of the scintillator
+fAq = 0.1
 
 ## PROPERTIES OF THE COUNTER
 # Coincidence resolving time (ns)