Dependence:
OS platforms:
Windows XP/7/8/8.1/10 Linux
Dependence library (already packaged in AutoFP):
diffpy/SrRietveld/PyFullProf http://www.diffpy.org/doc/srrietveld/
python2.7 https://www.python.org/download/releases/2.7/
pyqt4 http://www.riverbankcomputing.com/software/pyqt/download
numpy http://www.scipy.org/scipylib/download.html
matplotlib http://matplotlib.org/
Refinement software
FullProf http://www.ill.eu/sites/fullprof/
How to use AutoFP:
Steps:
Launch AutoFP
select "Auto" tab
click "open" or drag PCR file to the UI to open the PCR file
click "autoselect" button to select the refinement parameters automatically
"cycle=0" represent auto-select the cycles number;
"cycle=n>0" represent run n cycles
click "run" button to autorun the refinement
Attention :
1. How to make PCR file:
Please use FullProf to make right PCR file,AutoFP need a *.PCR file and a *.DAT file.
Please ensure they have the same filename, such as Y2O3.pcr,Y2O3.dat.
Pleae put them in a empty folder which is easy to control,
also the file and folder name should be in English.
2. About examples:
examples are in the progam folder (such as C:\Program Files(x86)\AutoFP\AutoFP\example.zip)
example instrution: example.txt
3. Video of AutoFP Demo:
the Demo of PbSO4 refinement with AutoFP PbSO4 Neutron CW Demo
the Demo of Y2O3 refinement with AutoFP Y2O3 Xray Demo
4. About "prf to origin":
Tool-> prf2origin;
Please use origin 9.0 and set the path of origin in Setting->parameter->configure "origin_path";
About the Strategy:
The matching mechanism in AutoFP use regular expression.
It means that AutoFP use a common partial parameter name to match a group of parameters. For example, "X-Atom" match "X-Atom[1],X-Atom[2]...";
"BACK" match "BACK[0],BACK[1],..."; so "BACK[0]" only match "BACK[0]".
The all autofp parameter name of "Y2O3.pcr" is listed as follow. Maybe it is contributes to your understanding of the matching mechanism.
['Zero-Pattern[0]', 'Sycos-Pattern[0]', 'Sysin-Pattern[0]', 'Lambda-Pattern[0]', 'BACK[0]-Background
', 'BACK[1]-Background', 'BACK[2]-Background', 'BACK[3]-Background', 'BACK[4]-Background', 'BACK[5]-
Background', 'X-Atom[0]', 'Y-Atom[0]', 'Z-Atom[0]', 'Occ-Atom[0]', 'Biso-AtomicDisplacementFactor',
'B11-AtomicDisplacementFactor', 'B22-AtomicDisplacementFactor', 'B33-AtomicDisplacementFactor', 'B12
-AtomicDisplacementFactor', 'B13-AtomicDisplacementFactor', 'B23-AtomicDisplacementFactor', 'X-Atom[
1]', 'Y-Atom[1]', 'Z-Atom[1]', 'Occ-Atom[1]', 'Biso-AtomicDisplacementFactor', 'B11-AtomicDisplaceme
ntFactor', 'B22-AtomicDisplacementFactor', 'B33-AtomicDisplacementFactor', 'B12-AtomicDisplacementFa
ctor', 'B13-AtomicDisplacementFactor', 'B23-AtomicDisplacementFactor', 'X-Atom[2]', 'Y-Atom[2]', 'Z-
Atom[2]', 'Occ-Atom[2]', 'Biso-AtomicDisplacementFactor', 'B11-AtomicDisplacementFactor', 'B22-Atomi
cDisplacementFactor', 'B33-AtomicDisplacementFactor', 'B12-AtomicDisplacementFactor', 'B13-AtomicDis
placementFactor', 'B23-AtomicDisplacementFactor', 'Scale-Contribution[0]', 'Shape1-Profile', 'Bov-Co
ntribution[0]', 'Str1-StrainParameter', 'Str2-StrainParameter', 'Str3-StrainParameter', 'U-Profile',
'V-Profile', 'W-Profile', 'X-Profile', 'Y-Profile', 'GausSiz-Profile', 'LorSiz-Profile', 'a-Phase[0
]', 'b-Phase[0]', 'c-Phase[0]', 'alpha-Phase[0]', 'beta-Phase[0]', 'gamma-Phase[0]', 'Pref1-PreferOr
ient', 'Pref2-PreferOrient', 'PA1-AsymmetryParameter', 'PA2-AsymmetryParameter', 'PA3-AsymmetryParam
eter', 'PA4-AsymmetryParameter', 'S_L-AsymmetryParameter', 'D_L-AsymmetryParameter']