DiadFit 0.0.84__py3-none-any.whl → 0.0.88__py3-none-any.whl

DiadFit/ne_lines.py

@@ -46,7 +46,16 @@ error_pk2
     dist = (df['Raman_shift (cm-1)'] - line1_shift).abs()
     return df.loc[dist.idxmin()]
 
-
+def find_max_row(df, target_shift, tol=2):
+    """ This function is used to find the highest amplitude within a predefined ampl range for finding the right Ne line
+    """
+    
+    df_filtered = df[(df['Raman_shift (cm-1)'] >= target_shift - tol) & (df['Raman_shift (cm-1)'] <= target_shift + tol)]
+    
+    # Find the row with the maximum intensity within this filtered DataFrame
+    max_intensity_row = df_filtered.loc[df_filtered['Intensity'].idxmax()]
+    
+    return max_intensity_row
 
 def calculate_Ne_splitting(wavelength=532.05, line1_shift=1117, line2_shift=1447, cut_off_intensity=2000):
     """
@@ -72,23 +81,48 @@ def calculate_Ne_splitting(wavelength=532.05, line1_shift=1117, line2_shift=1447
     """
 
     df_Ne=calculate_Ne_line_positions(wavelength=wavelength, cut_off_intensity=cut_off_intensity)
-
-    closest1=find_closest(df_Ne, line1_shift).loc['Raman_shift (cm-1)']
-    closest2=find_closest(df_Ne, line2_shift).loc['Raman_shift (cm-1)']
-    closest_1_int=find_closest(df_Ne, line1_shift).loc['Intensity']
-    closest_2_int=find_closest(df_Ne, line2_shift).loc['Intensity']
-
-    diff=abs(closest1-closest2)
-
-    df=pd.DataFrame(data={'Ne_Split': diff,
+    # 
+    # closest1=find_closest(df_Ne, line1_shift).loc['Raman_shift (cm-1)']
+    # closest2=find_closest(df_Ne, line2_shift).loc['Raman_shift (cm-1)']
+    # closest_1_int=find_closest(df_Ne, line1_shift).loc['Intensity']
+    # closest_2_int=find_closest(df_Ne, line2_shift).loc['Intensity']
+    # 
+    # diff=abs(closest1-closest2)
+    # 
+    # df=pd.DataFrame(data={'Ne_Split': diff,
+    # 'Line_1': closest1,
+    # 'Line_2': closest2,
+    # 'Line_1_int': closest_1_int,
+    # 'Line_2_int': closest_2_int,
+    # 'Entered Pos Line 1': line1_shift,
+    # 'Entered Pos Line 2': line2_shift}, index=[0])
+    # 
+    # 
+    # return df
+# Use the new function to find the lines of interest
+    closest1_row = find_max_row(df_Ne, line1_shift)
+    closest2_row = find_max_row(df_Ne, line2_shift)
+    
+    # Extract the required values from the rows
+    closest1 = closest1_row['Raman_shift (cm-1)']
+    closest2 = closest2_row['Raman_shift (cm-1)']
+    closest_1_int = closest1_row['Intensity']
+    closest_2_int = closest2_row['Intensity']
+    
+    # Calculate the difference
+    diff = abs(closest1 - closest2)
+    
+    # Create the DataFrame
+    df = pd.DataFrame(data={
+    'Ne_Split': diff,
     'Line_1': closest1,
     'Line_2': closest2,
     'Line_1_int': closest_1_int,
     'Line_2_int': closest_2_int,
     'Entered Pos Line 1': line1_shift,
-    'Entered Pos Line 2': line2_shift}, index=[0])
-
-
+    'Entered Pos Line 2': line2_shift
+    }, index=[0])
+    
     return df
 
 def calculate_Ne_line_positions(wavelength=532.05, cut_off_intensity=2000):
@@ -131,10 +165,7 @@ def calculate_Ne_line_positions(wavelength=532.05, cut_off_intensity=2000):
     553.36788,
     553.86510,
     555.90978,
-    556.24416,
-    
-    556.27662,
-    556.30531,
+
     
     
     
@@ -333,10 +364,7 @@ def calculate_Ne_line_positions(wavelength=532.05, cut_off_intensity=2000):
     750,
     500,
     350,
-    1500,
-    
-    5000,
-    750,
+
     
     
     
@@ -957,7 +985,7 @@ const_params=True, spec_res=0.4) :
         if block_print is False:
             print('first iteration, peak Center='+str(np.round(Center_p0, 4)))
 
-        Center_p0_error=result0.params.get('p0_center')
+        
         Amp_p0=result0.params.get('p0_amplitude')
         if block_print is False:
             print('first iteration, peak Amplitude='+str(np.round(Amp_p0, 4)))
@@ -1039,9 +1067,8 @@ const_params=True, spec_res=0.4) :
     # Get center value
     Center_p1=result.best_values.get('p1_center')
     error_pk1 = result.params['p1_center'].stderr
+    error_pk1_amp = result.params['p1_amplitude'].stderr
     
-    Center_pk2_error=result.params.get('p1_center')
-
   
     # Get mix of lorenz
     Peak1_Prop_Lor=result.best_values.get('p1_fraction')
@@ -1066,7 +1093,7 @@ const_params=True, spec_res=0.4) :
     Center_pk1=Center_p1
 
 
-    return Center_pk1, Area_pk1, sigma_pk1, gamma_pk1, Ne_pk1_reg_x_plot, Ne_pk1_reg_y_plot, Ne_pk1_reg_x, Ne_pk1_reg_y, xx_pk1, result_pk1, error_pk1, result_pk1_origx, comps, Peak1_Prop_Lor
+    return Center_pk1, Area_pk1, sigma_pk1, gamma_pk1, Ne_pk1_reg_x_plot, Ne_pk1_reg_y_plot, Ne_pk1_reg_x, Ne_pk1_reg_y, xx_pk1, result_pk1, error_pk1, result_pk1_origx, comps, Peak1_Prop_Lor, error_pk1_amp
 
 
 
@@ -1283,11 +1310,11 @@ plot_figure=True, loop=True,
         x_span_pk2_dist=abs(config.x_span_pk2[1]-config.x_span_pk2[0])
 
     # Fit Pk1
-    cent_pk1, Area_pk1, sigma_pk1, gamma_pk1, Ne_pk1_reg_x_plot, Ne_pk1_reg_y_plot, Ne_pk1_reg_x, Ne_pk1_reg_y, xx_pk1, result_pk1, error_pk1, result_pk1_origx, comps, Peak1_Prop_Lor = fit_Ne_pk(x_pk1, y_corr_pk1, x_span=x_span_pk1, Ne_center=Ne_center_1, model_name=config.model_name,  LH_offset_mini=config.LH_offset_mini, peaks_pk1=peaks_1, amplitude=Pk1_Amp, pk1_sigma=config.pk1_sigma,
+    cent_pk1, Area_pk1, sigma_pk1, gamma_pk1, Ne_pk1_reg_x_plot, Ne_pk1_reg_y_plot, Ne_pk1_reg_x, Ne_pk1_reg_y, xx_pk1, result_pk1, error_pk1, result_pk1_origx, comps, Peak1_Prop_Lor, error_pk1_amp= fit_Ne_pk(x_pk1, y_corr_pk1, x_span=x_span_pk1, Ne_center=Ne_center_1, model_name=config.model_name,  LH_offset_mini=config.LH_offset_mini, peaks_pk1=peaks_1, amplitude=Pk1_Amp, pk1_sigma=config.pk1_sigma,
     const_params=const_params, spec_res=spec_res)
 
     # Fit pk2 
-    cent_pk2,Area_pk2, sigma_pk2, gamma_pk2, Ne_pk2_reg_x_plot, Ne_pk2_reg_y_plot, Ne_pk2_reg_x, Ne_pk2_reg_y, xx_pk2, result_pk2, error_pk2, result_pk2_origx, comps2, Peak2_Prop_Lor = fit_Ne_pk( x_pk2, y_corr_pk2, x_span=x_span_pk2,  Ne_center=Ne_center_2, model_name=config.model_name, LH_offset_mini=config.LH_offset_mini2, peaks_pk1=peaks_2, amplitude=Pk2_Amp, pk1_sigma=config.pk2_sigma, const_params=const_params,spec_res=spec_res)
+    cent_pk2,Area_pk2, sigma_pk2, gamma_pk2, Ne_pk2_reg_x_plot, Ne_pk2_reg_y_plot, Ne_pk2_reg_x, Ne_pk2_reg_y, xx_pk2, result_pk2, error_pk2, result_pk2_origx, comps2, Peak2_Prop_Lor, error_pk2_amp = fit_Ne_pk( x_pk2, y_corr_pk2, x_span=x_span_pk2,  Ne_center=Ne_center_2, model_name=config.model_name, LH_offset_mini=config.LH_offset_mini2, peaks_pk1=peaks_2, amplitude=Pk2_Amp, pk1_sigma=config.pk2_sigma, const_params=const_params,spec_res=spec_res)
 
 
     # Calculate difference between peak centers, and Delta Ne
@@ -1497,6 +1524,8 @@ plot_figure=True, loop=True,
                          'residual_pk2':residual_pk2,
                          'residual_pk1': residual_pk1,
                          'residual_pk1+pk2':residual_pk1+residual_pk2,
+                         'error_pk1_amplitude': error_pk1_amp,
+                         'error_pk2_amplitude': error_pk2_amp
                          }, index=[0])
                          
                          
@@ -1727,8 +1756,8 @@ def filter_Ne_Line_neighbours(*, df_combo=None, Corr_factor=None, number_av=6, o
     """
     if df_combo is not None:
         Corr_factor=df_combo['Ne_Corr']
-    Corr_factor_Filt=np.empty(len(Corr_factor), dtype=float)
-    median_loop=np.empty(len(Corr_factor), dtype=float)
+    Corr_factor_Filt=np.zeros(len(Corr_factor), dtype=float)
+    median_loop=np.zeros(len(Corr_factor), dtype=float)
 
     for i in range(0, len(Corr_factor)):
         if i<len(Corr_factor)/2: # For first half, do 5 after

{DiadFit-0.0.84.dist-info → DiadFit-0.0.88.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: DiadFit
-Version: 0.0.84
+Version: 0.0.88
 Summary: DiadFit
 Home-page: https://github.com/PennyWieser/DiadFit
 Author: Penny Wieser

DiadFit-0.0.88.dist-info/RECORD

@@ -0,0 +1,50 @@
+DiadFit/CO2_EOS.py,sha256=XMBh6sTwBX5jjQFecVaab4ZbQixZv0YLuN4aXx17rWc,28050
+DiadFit/CO2_H2O_EOS.py,sha256=UFMFsw9c6sRv0_I3pe9ahdNK_3Ea9gIQkL_1C542WZo,44011
+DiadFit/CO2_in_bubble_error.py,sha256=fkTuuC1wLdc0nZHj9TRgcy1UvqZ5KjoM52jH7B3ERTk,19769
+DiadFit/H2O_fitting.py,sha256=E3xD9VkYNDdmsQ3wZNkMOHhPkNO0F-al_Vb9Q8ZR6oI,43888
+DiadFit/Highrho_polyfit_data.pkl,sha256=7t6uXxI-HdfsvreAWORzMa9dXxUsnXqKBSo1O3EgiBw,1213
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+DiadFit/Highrho_polyfit_dataUCB_1117_1447.pkl,sha256=OG1qip_xU1hl3xp3HC8e9_2497-KYEV3Xz3mx0gdJ4Y,1213
+DiadFit/Highrho_polyfit_dataUCB_1220_1400.pkl,sha256=GaD0ojHbC-bhKKZt9DvXhbRLeKwcRvP0SnJjDfzTDr0,1213
+DiadFit/Highrho_polyfit_dataUCB_1220_1447.pkl,sha256=qATzWByjHSXt8JYK8eUbhbGOZFA4EBrWEJoQQ-lqExc,1213
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+DiadFit/_version.py,sha256=LrRXPpQk7B3Uw_hEYwPVJegMpbVS2OJ9G9R6W1lJGSE,296
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+DiadFit/cosmicray_filter.py,sha256=a45x2_nmpi9Qcjc_L39UA9JOd1NMorIjtTRGnCdG3MU,23634
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+DiadFit/density_depth_crustal_profiles.py,sha256=b072IJaoGDydKpqWWKoJHeXKIkcIXxKf82whpvLAPpw,17761
+DiadFit/diads.py,sha256=bsdcBXIkMh1wl5-B7RmW-XRrlkv4AForfJ_NtKRv0FQ,176620
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+DiadFit/importing_data_files.py,sha256=0Cx_CKJZR8efssMzQit0aPRh_rsjQFGXgLtI285FW_k,41961
+DiadFit/lookup_table.csv,sha256=Hs1tmSQ9ArTUDv3ymEXbvnLlPBxYUP0P51dz7xAKk-Q,2946857
+DiadFit/lookup_table_noneg.csv,sha256=HelvewKbBy4cqT2GAqsMo-1ps1lBYqZ-8hCJZWPGfhI,3330249
+DiadFit/molar_gas_proportions.py,sha256=_oEZn_vndHGDaXAjZ6UU8ycujBx_qB2KGCGqZSzotQU,3389
+DiadFit/ne_lines.py,sha256=6z9oo4lgh0iYv1mkSscgzCt_Pe4gQTnquG99pR6cJS8,63811
+DiadFit/relaxifi.py,sha256=hHzRsJPQIVohYi3liy9IQJpaomgsa2zbLQmhqkpdfrI,31549
+DiadFit-0.0.88.dist-info/METADATA,sha256=BKny8JlwU0arnDZPOfpMAe8ABnW24gpLW-V8309y39I,1170
+DiadFit-0.0.88.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
+DiadFit-0.0.88.dist-info/top_level.txt,sha256=yZC6OFLVznaFA5kcPlFPkvhKotcVd-YO4bKxZZw3LQE,8
+DiadFit-0.0.88.dist-info/RECORD,,

{DiadFit-0.0.84.dist-info → DiadFit-0.0.88.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: bdist_wheel (0.42.0)
+Generator: bdist_wheel (0.43.0)
 Root-Is-Purelib: true
 Tag: py3-none-any
 

DiadFit-0.0.84.dist-info/RECORD

@@ -1,40 +0,0 @@
-DiadFit/CO2_EOS.py,sha256=VJVcHilrgecra7OZuC1VN6jmMnf7wZIseZF2zLe-puw,28050
-DiadFit/CO2_H2O_EOS.py,sha256=O-sgiCmHVHXEdh3okgK70oi24Em1BHakRu1ocZQZgag,40885
-DiadFit/CO2_in_bubble_error.py,sha256=Ga_hNA63m-OZg2hBOqM7VvpJhnvvTCg6L3Qixh1Bh7A,14196
-DiadFit/H2O_fitting.py,sha256=E3xD9VkYNDdmsQ3wZNkMOHhPkNO0F-al_Vb9Q8ZR6oI,43888
-DiadFit/Highrho_polyfit_data.pkl,sha256=7t6uXxI-HdfsvreAWORzMa9dXxUsnXqKBSo1O3EgiBw,1213
-DiadFit/Highrho_polyfit_dataUCB_1117_1400.pkl,sha256=B7nX560JpBBBssSgr50oDDG-UKsNxAjp235eytquVaI,1213
-DiadFit/Highrho_polyfit_dataUCB_1220_1400.pkl,sha256=0_eZVQ3Byh9u5xW9TnvlUJg_-bTDSjG3EpVhCutZZkk,1213
-DiadFit/Highrho_polyfit_dataUCB_1220_1447.pkl,sha256=eQw3HIsZ7xRr9QKBKsxuZKyRdlMbnaFxtxlM72jcRjU,1213
-DiadFit/Highrho_polyfit_data_CCMR.pkl,sha256=8hgi0kFoEn6aWAHl0hX34ez3EDAndPXWX3wlBvqPQdA,909
-DiadFit/Highrho_polyfit_data_CMASS.pkl,sha256=g592Rk7HwM93_Ws8lg1RSun5GkqBZmdENQGf3rZv1Ig,829
-DiadFit/Lowrho_polyfit_data.pkl,sha256=LFg0C3D3FXzhp_LdwZ3xzdxDZzrA70xvFACCBwLmpF0,751
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-DiadFit/Lowrho_polyfit_dataUCB_1220_1400.pkl,sha256=y_53yUG4lv_OIYVWs7BTJjqVh3w55EJ_7pkk8NWodOc,751
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-DiadFit/Lowrho_polyfit_data_CCMR.pkl,sha256=G58_l4TpdBmVdsR1z6FWTQ9qDsemNeZOJvbCl-36zKs,1141
-DiadFit/Lowrho_polyfit_data_CMASS.pkl,sha256=meT16KSMUAlxb0XC1T-vTa-X3ooJ2JjdWFJetHHCQfQ,997
-DiadFit/Mediumrho_polyfit_data.pkl,sha256=zfl3MuTE-Oyz0T9tsYS0uU43tL9zSqrdss9sGHldRb0,1301
-DiadFit/Mediumrho_polyfit_dataUCB_1117_1400.pkl,sha256=oGlsChnHyH4rWOg-HBsrW_oQKGoqe6-2zRodpHH9MSA,1301
-DiadFit/Mediumrho_polyfit_dataUCB_1220_1400.pkl,sha256=Qxj74-mcCFj8LmwgqdChqNlw4XMXlOuuL03SZNZz5R8,1301
-DiadFit/Mediumrho_polyfit_dataUCB_1220_1447.pkl,sha256=zdo1t0F8X6S8ovPldH9Hu2kYQGHU18w67TK48isp4NI,1301
-DiadFit/Mediumrho_polyfit_data_CCMR.pkl,sha256=U6ODSdurqS0-lynm1MG1zktg8NuhYRbrYCsx8KI4SQ4,1221
-DiadFit/Mediumrho_polyfit_data_CMASS.pkl,sha256=SBy1pIdqCAF9UtB9FLNTuD0-tFyD7swwJppdE2U_FsY,1557
-DiadFit/Psensor.py,sha256=C2xSlgxhUJIKIBDvUp02QaYRs5QsIqjGGRMP25ZLRZ0,10435
-DiadFit/__init__.py,sha256=wXZHfLvkI9ye1TFrdykATP8Kn7I-UdNFBTmHZI1V9EQ,1181
-DiadFit/_version.py,sha256=_gSOI4by-6mg99lrNTeG1MjAQA3GkHtFuda3Et9gMvY,296
-DiadFit/argon_lines.py,sha256=vtzsuDdEgrAmEF9xwpejpFqKV9hKPS1JUYhIl4AfXZ0,7675
-DiadFit/cosmicray_filter.py,sha256=a45x2_nmpi9Qcjc_L39UA9JOd1NMorIjtTRGnCdG3MU,23634
-DiadFit/densimeter_fitting.py,sha256=Uel9a4qUVz6r-my09uuHFRjD9oPFF-kd5ZBPYfYfOQM,8086
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