Changeset 4078
 Timestamp:
 Aug 4, 2019 3:36:50 PM (4 years ago)
 Location:
 trunk
 Files:

 2 edited
Legend:
 Unmodified
 Added
 Removed

trunk/G2shapes.py
r4077 r4078 262 262 return; 263 263 264 # Write P(r) with SD and calculated value.265 266 def pr_writer(aList_pr,aList_r,aList_pr_model,outfile_pr):267 268 num_pr = len(aList_pr)269 270 file = open(outfile_pr,'w')271 file.write('#\n')272 273 i = 0274 while i < num_pr:275 276 r = float(aList_r[i])277 pr = float(aList_pr[i])278 pr_calc = float(aList_pr_model[i])279 aString = str(r) + ' ' + str(pr) + ' ' + str(pr_calc) + '\n'280 file.write(aString)281 282 i = i + 1283 284 file.close()285 286 return;264 # # Write P(r) with SD and calculated value. 265 # 266 # def pr_writer(aList_pr,aList_r,aList_pr_model,outfile_pr): 267 # 268 # num_pr = len(aList_pr) 269 # 270 # file = open(outfile_pr,'w') 271 # file.write('#\n') 272 # 273 # i = 0 274 # while i < num_pr: 275 # 276 # r = float(aList_r[i]) 277 # pr = float(aList_pr[i]) 278 # pr_calc = float(aList_pr_model[i]) 279 # aString = str(r) + ' ' + str(pr) + ' ' + str(pr_calc) + '\n' 280 # file.write(aString) 281 # 282 # i = i + 1 283 # 284 # file.close() 285 # 286 # return; 287 287 288 288 # Write a set of points as a pseudoPDB file … … 1116 1116 Phases = [] 1117 1117 Patterns = [] 1118 PRcalc = [] 1118 1119 1119 1120 # # Parse … … 1381 1382 file_pr = prefix + 'pr_calc_' + file_no + '.dat' 1382 1383 file_psv = prefix + 'psv_shape_' + file_no + '.pdb' 1383 file_intensity = prefix + 'intensity_' + file_no + '.dat'1384 # file_intensity = prefix + 'intensity_' + file_no + '.dat' 1384 1385 1385 1386 # Setup initial bead distribution … … 1828 1829 1829 1830 # Write input and model P(r) 1830 pr_writer(aList_pr,aList_r,aList_pr_model,file_pr) 1831 # pr_writer(aList_pr,aList_r,aList_pr_model,file_pr) 1832 PRcalc.append([aList_r,aList_pr,aList_pr_model,]) 1831 1833 1832 1834 # Calculate comparison versus intensities … … 1915 1917 file.close() 1916 1918 1917 return Phases,Patterns 1919 return Phases,Patterns,PRcalc 1918 1920 1919 1921 
trunk/GSASIIpwdGUI.py
r4077 r4078 5428 5428 doi: xxx''', 5429 5429 caption='Program Shapes',style=wx.ICON_INFORMATION) 5430 Phases,Patterns = G2shapes.G2shapes(Profile,ProfDict,Limits,data)5430 Phases,Patterns,PRcalc = G2shapes.G2shapes(Profile,ProfDict,Limits,data) 5431 5431 5432 5432
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