Changeset 4106 for trunk/G2shapes.py


Ignore:
Timestamp:
Aug 21, 2019 2:56:05 PM (2 years ago)
Author:
vondreele
Message:

fixes so plots are correct for SHAPES fitting

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/G2shapes.py

    r4101 r4106  
    15421542        aString = 'Initial rms P(r): ' + str('%4.3f'%(hist_score_best))
    15431543        print (aString)
     1544       
     1545        aList_i_calc = []
     1546        ft_to_intensity(aList_q,aList_i_calc,aList_r,aList_pr_model,nbeads)
     1547        (chi_sq,rvalue) = score_Ic(aList_q,aList_i,aList_i_sd,aList_i_calc)
     1548        aString = 'Initial Rvalue: ' + str('%4.3f'%(rvalue)) + ' CHI-squared: ' + str('%4.3f'%(chi_sq))
     1549        print (aString)
    15441550   
    15451551        ###########################
     
    16221628                calc_pr(aList_beads_x,aList_beads_y,aList_beads_z,aList_pr_model,hist_grid)
    16231629                hist_score_best = pr_dif(aList_pr,aList_pr_model,skip)
     1630               
     1631#                aList_i_calc = []
     1632#                ft_to_intensity(aList_q,aList_i_calc,aList_r,aList_pr_model,nbeads)
     1633#                (chi_sq,rvalue) = score_Ic(aList_q,aList_i,aList_i_sd,aList_i_calc)
    16241634   
    16251635                # Reset SA deviation if mean success rate over last trials is under 0.1
     
    17751785   
    17761786                hist_score = pr_dif(aList_pr,aList_pr_model_test,skip)
     1787               
     1788#                aList_i_calc = []
     1789#                ft_to_intensity(aList_q,aList_i_calc,aList_r,aList_pr_model,nbeads)
     1790#                (chi_sq,rvalue) = score_Ic(aList_q,aList_i,aList_i_sd,aList_i_calc)
    17771791   
    17781792                # Scoring shifts
     
    18561870                          ' Energy ' + str('%4.2f'%(vdw_all))
    18571871                print (aString)
     1872#                print('Rvalue: %4.3f CHI-squared: %4.3f'%(rvalue,chi_sq))
     1873
    18581874            if dlg:
    18591875                dlg.Update(count_it+1,newmsg='Cycle no.: '+str(count_it)+' of 160')
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