Change in operation to remove headers in computed data files.

[before]: Use lib_make_convolution.py to delete headers in the calculated data file and perform the convolution calculation.
[after]: Use sim_trhepd_rheed_mb_connect.py to remove the headers of the calculated data file and lib_make_convolution.py to perform the convolution calculation.

src/py2dmat/solver/lib_make_convolution.py

@@ -1,96 +1,15 @@
 import numpy as np
 import sys
 
-def calc(Clines, omega, verbose_mode):
-    if verbose_mode:
-       #print('arg:filename=',args.filename)
-       print('omega   =',omega)
+def calc(RC_data_org, RC_data_cnv, number_of_beams, number_of_glancing_angles, omega, verbose_mode):
 
     sigma = 0.5 * omega / (np.sqrt(2.0*np.log(2.0)))
 
-    #def g(x):
-    #    g = (0.939437 / omega) * np.exp(-2.77259 * (x ** 2.0 / omega ** 2.0))
-    #    return g
     def g(x):
         g = (1.0 / (sigma*np.sqrt(2.0*np.pi))) * np.exp(-0.5 * x ** 2.0 / sigma ** 2.0)
 
         return g
 
-    # Read the file header
-    if verbose_mode:
-        print("debug:lib_make_convolution.py")
-        print(f"Clines[0:5]=",Clines[0:5])
-    #print(line)
-
-    line = Clines[0]
-
-    if line ==  ' FILE OUTPUT for UNIT3\n':
-        alpha_lines = 1
-    else:
-        alpha_lines = 0
-
-    if verbose_mode: print("debug alpha_lines=",alpha_lines)
-
-    number_of_lines        = int(len(Clines))
-    number_of_header_lines = 4 + alpha_lines
-
-    if verbose_mode:
-       print("number_of_lines         =", number_of_lines)
-       print("number_of_header_lines  =", number_of_header_lines)
-
-    #degree_list = []
-    #C_list = []
-
-    #print("file header :", line)
-    line = Clines[1 + alpha_lines]
-    #print("file header :", line)
-    #sys.exit()
-    line = line.replace(",", "")
-    data = line.split()
-
-    number_of_azimuth_angles  = int(data[0])
-    number_of_glancing_angles = int(data[1])
-    number_of_beams           = int(data[2])
-
-    if verbose_mode:
-       print("number of azimuth angles  = ", number_of_azimuth_angles)
-       print("number of glancing angles = ", number_of_glancing_angles)
-       print("number of beams           = ", number_of_beams)
-
-    # Define the array for the rocking curve data.
-    #   Note the components with (beam-index)=0 are the degree data
-    RC_data_org = np.zeros((number_of_glancing_angles, number_of_beams+1))
-    RC_data_cnv = np.zeros((number_of_glancing_angles, number_of_beams+1))
-
-    # Read the file header
-    line = Clines[2+ alpha_lines]
-    #print("file header :", line, end="")
-    line = Clines[3+ alpha_lines]
-    #print("file header :", line, end="")
-    line = line.replace(",", "")
-    data = line.split()
-    #print(data)
-
-    if verbose_mode:
-       """
-       print("beam index (p,q): i  p_i q_i")
-       for beam_index in range(number_of_beams):
-          print(beam_index, data[beam_index*2], data[beam_index*2+1])
-       """
-       pass
-
-    for g_angle_index in range(number_of_glancing_angles):
-        line_index = number_of_header_lines + g_angle_index
-        line = Clines[ line_index ]
-    #   print("data line: ", line_index, g_angle_index, line)
-        line = line.replace(",", "")
-        data = line.split()
-    #   print(data)
-        RC_data_org[g_angle_index,0]=float(data[0])
-        RC_data_cnv[g_angle_index,0]=float(data[0])
-        for beam_index in range(number_of_beams):
-            RC_data_org[g_angle_index, beam_index+1] = data[beam_index+1]
-
     angle_interval = RC_data_org[1,0] - RC_data_org[0,0]
 
     if verbose_mode:
@@ -107,11 +26,7 @@ def g(x):
                     print("beam_index, index, index2, g(RC_data_org[index,0] - RC_data_org[index2,0]) =",beam_index, index, index2, g(RC_data_org[index,0] - RC_data_org[index2,0]))
             RC_data_cnv[index, beam_index+1]=integral
 
-    #np.savetxt("convolution.txt", RC_data_cnv, fmt="%.5e")
-
     if verbose_mode:
        print("RC_data_cnv =\n",RC_data_cnv) 
 
     return RC_data_cnv
-
-#np.savetxt("original.txt", RC_data_org, fmt="%.5e")

src/py2dmat/solver/sim_trhepd_rheed_mb_connect.py

@@ -736,14 +736,51 @@ def _calc_I_from_file(self):
                 Clines = file_input.readlines()
                 file_input.close()
 
+            # Extract STR results (glancing angle and intensity) from Clines.
+            # Read the file header
+            line = Clines[0]
+
+            if line ==  ' FILE OUTPUT for UNIT3\n':
+                alpha_lines = 1
+            else:
+                alpha_lines = 0
+
+            number_of_lines        = int(len(Clines))
+            number_of_header_lines = 4 + alpha_lines
+
+            line = Clines[1 + alpha_lines]
+            line = line.replace(",", "")
+            data = line.split()
+
+            number_of_azimuth_angles  = int(data[0])
+            number_of_glancing_angles = int(data[1])
+            number_of_beams           = int(data[2])
+
+            # Define the array for the rocking curve data.
+            # Note the components with (beam-index)=0 are the degree data
+            RC_data_org = np.zeros((number_of_glancing_angles, number_of_beams+1))
+            RC_data_cnv = np.zeros((number_of_glancing_angles, number_of_beams+1))
+
+            for g_angle_index in range(number_of_glancing_angles):
+                line_index = number_of_header_lines + g_angle_index
+                line = Clines[ line_index ]
+            #   print("data line: ", line_index, g_angle_index, line)
+                line = line.replace(",", "")
+                data = line.split()
+            #   print(data)
+                RC_data_org[g_angle_index,0]=float(data[0])
+                RC_data_cnv[g_angle_index,0]=float(data[0])
+                for beam_index in range(number_of_beams):
+                    RC_data_org[g_angle_index, beam_index+1] = data[beam_index+1]
+
             if self.log_mode :
                 time_end = time.perf_counter()
                 self.detail_timer["load_STR_result"] += time_end - time_sta
 
             if self.log_mode : time_sta = time.perf_counter() 
             verbose_mode = False
             data_convolution = lib_make_convolution.calc(
-                    Clines, self.omega, verbose_mode
+                    RC_data_org, RC_data_cnv, number_of_beams, number_of_glancing_angles, self.omega, verbose_mode
                         ) 
 
             self.all_convolution_I_calculated_list_normalized = []