[GSAS-II] Bug in export of sequential results

[Ivo Alxneit]

Dear all,

Exporting results of sequential refinements fails for histograms that do
not use all phases. Exporting (text, but CSV probably the same) WgtFract
of the attached gpx-files produces the errors below.
0:* -> fine
1:* -> error, one line in text file
2:* -> error, empty text file

GSAS-II binary directory: /fast_home/alxneit/miniconda3/envs/gsas/GSASII/bin
7 values read from config file /home/alxneit/.G2local/config.py
Python module versions loaded:
  Python:     3.7.2
  wx:         4.0.4
  matplotlib: 3.0.2
  numpy:      1.15.4
  scipy:      1.2.0
  OpenGL:     3.1.1a1
  PIL.Image:  5.4.1
  Platform:   linux 64bit x86_64
This is GSAS-II revision 3861

Starting Sequential Refinement

Refining with PWDR data_1690.xye
  wR =   45.82%, chi**2 =      41803.6, reduced chi**2 =  32.84, last
delta chi = 0.0035

Refining with PWDR data_2850.xye
  wR =   47.51%, chi**2 =      44309.8, reduced chi**2 =  34.81, last
delta chi = 0.0007
Read from file:/home/alxneit/local_data/gsas_test3/test.bak2.gpx
Save to file  :/home/alxneit/local_data/gsas_test3/test.gpx
GPX file merge completed
 Sequential refinement results are in file:
/home/alxneit/local_data/gsas_test3/test.lst
 ***** Sequential refinement successful *****
GPX load successful. Last saved with GSAS-II revision 3861
Traceback (most recent call last):
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIdataGUI.py", line
6233, in OnSaveSelSeq
    WriteSeq()
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIdataGUI.py", line
6191, in WriteSeq
    line += ' %12.6f %12.6f '%(saveData[col][row],saveSigs[col][row])
TypeError: must be real number, not NoneType
Traceback (most recent call last):
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIdataGUI.py", line
6233, in OnSaveSelSeq
    WriteSeq()
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIdataGUI.py", line
6191, in WriteSeq
    line += ' %12.6f %12.6f '%(saveData[col][row],saveSigs[col][row])
TypeError: must be real number, not NoneType


The fix is probably to write one or two zeros to the file to fill the
collumn, so

if col in havesig:
	try:
                        line += ' %12.6f %12.6f
'%(saveData[col][row],saveSigs[col][row])
	except TypeError:
			line += '0.0 0.0'
else:
	try
                        line += ' %12.6f '%saveData[col][row]
	except TypeError:
			line += '0.0'

and similar in Write_CSV()

gruss
-- 
Dr. Ivo Alxneit
Catalysis for Energy Group
Bioenergy and Catalysis Laboratory        phone: +41 56 310 4092
Paul Scherrer Institute                     fax: +41 56 310 2688
CH-5232 Villigen                      gnupg key: 0x515E30C7
Switzerland
https://www.psi.ch/ceg/
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