#### INTRODUCTION ####
Material Science Research Data Visualization of Neutron (DMC) and X-Ray Powder Diffraction.
FullProf .prf, .out and .pcr files are read and informations on 
	refined parameters, 
	phases, 
	appearent crystalline sizes, 
	phase fractions 
are hardcoded next to the graph of "Yobs", "Ycal" and "Yobs-Ycal".

see section "HOW SHOULD FILES BE ORGANIZED" to understand how your files should be organized.

#### HOW TO INSTALL ####
This installation assumes that you have a plain python (version > 3.0) installed that can be accessed through the command prompt.
If on Ubuntu/MacTos, python 2.7 will be preinstalled. Then use "python3" and "pip3" for all purposes.

	pip install magnetmatter

now be patient while "magnetmatter" is installed.
Installation may be longer because dependencies such as: 
	
	"numpy", "pandas", "matplotlib" 

are automaticly installed if missing.
	
#### HOW TO USE ####
type python/python3 in command prompt. then type
    
    import magnetmatter as mogens

Type now: 

    path = r"C:\give\a\valid\path\to\folder\with\datasubfolders\"  # Windows-OS path
	path = r"C:/give/a/valid/path/to/folder/with/datasubfolders/"  # Linux-based-OS path
    mogens.plot_prf(path)

The default printed size is 8 cm (two plots fit into a docx document). other options include:

	mogens.plot_prf(path, printsize = "two_in_docx") # 8  cm wide - this is default!
	mogens.plot_prf(path, printsize = "one_in_docx") # 15 cm wide
	mogens.plot_prf(path, printsize = "two_in_ppt")  # 17 cm wide
	mogens.plot_prf(path, printsize = "one_in_ppt")  # 32 cm wide
	
The files are saved as .png in the "path" folder.

#### HOW SHOULD FILES BE ORGANIZED ####
The script goes into each subfolder and looks for an .out, a .pcr and a .prf file. 
If no such files are found (or if indeed multiple files are found), the script will skip the respective folder.
Note the "backup" folder is not mandatory. I just like to keep a copy of an uncorrupted .pcr at hand.

./
│   CoKa_BB_ISx.irf
│   CoKa_PB_ISxmm.irf
│   FS_17nm_R1D1.png
│   FS_8nm_R1D1.png
│
├───FS_17nm_R1D1
│   │   size_bigger_10nm.dat
│   │   size_bigger_10nm.ras
│   │   size_bigger_10nm_Theta_2-Theta.asc
│   │   size_bigger_10nm_Theta_2-Theta.raw
│   │   _gFe2O3_Fe3O4_.out
│   │   _gFe2O3_Fe3O4_.pcr
│   │   _gFe2O3_Fe3O4_.prf
│   │   _gFe2O3_Fe3O4_.sum
│   │   _gFe2O3_Fe3O4_1.fst
│   │   _gFe2O3_Fe3O4_1.mic
│   │   _gFe2O3_Fe3O4_2.fst
│   │   _gFe2O3_Fe3O4_2.mic
│   │
│   └───backup
│           _gFe2O3_Fe3O4_.pcr
│
└───FS_8nm_R1D1
    │   size_smaller_10nm.dat
    │   size_smaller_10nm.ras
    │   size_smaller_10nm_Theta_2-Theta.asc
    │   size_smaller_10nm_Theta_2-Theta.raw
    │   _gFe2O3_Fe3O4_.out
    │   _gFe2O3_Fe3O4_.pcr
    │   _gFe2O3_Fe3O4_.prf
    │   _gFe2O3_Fe3O4_.sum
    │   _gFe2O3_Fe3O4_1.fst
    │   _gFe2O3_Fe3O4_1.mic
    │   _gFe2O3_Fe3O4_2.fst
    │   _gFe2O3_Fe3O4_2.mic
    │
    └───backup
            _gFe2O3_Fe3O4_.pcr
 			
#### NEW FORMAT OF PCR FILE ####
The new FullProf .pcr format is expected. 
Make sure that you have this format by using the FullProf toolbar: 

	"EdPCR">>"output">>unclick"Classical Output Format for a Single Pattern in PCR".

#### LaTeX FORMAT OF PHASENAMES #### 
take an example of a phase. Note that the phasename is given by "$\gamma$-Fe$_2$O$_3$". 
The dollarsigns indicate that LaTeX format should be used for the from dollarsigns-inclosed characters. 

	!-------------------------------------------------------------------------------
	!  Data for PHASE number:   1  ==> Current R_Bragg for Pattern#  1:     3.75
	!-------------------------------------------------------------------------------
	$\gamma$-Fe$_2$O$_3$
	!
	!Nat Dis Ang Jbt Isy Str Furth        ATZ     Nvk More
	   8   0   0   0   0   0   0       1703.3091   0   0
	!Contributions (0/1) of this phase to the  1 patterns
	 1
	!Irf Npr Jtyp  Nsp_Ref Ph_Shift for Pattern#  1
	   0   7    0      0      0
	! Pr1    Pr2    Pr3   Brind.   Rmua   Rmub   Rmuc     for Pattern#  1
	  0.000  0.000  1.000  1.000  0.000  0.000  0.000
	!
	!
	P 43 21 2                <--Space group symbol
	!Atom   Typ       X        Y        Z     Biso       Occ     In Fin N_t Spc /Codes
	Fe1    Fe      0.74400  0.99600  0.12000  0.10000   1.00000   0   0   0    0  
					  0.00     0.00     0.00     0.00      0.00
	Fe2    Fe      0.62000  0.62000  0.00000  0.10000   0.50000   0   0   0    0  
					  0.00     0.00     0.00     0.00      0.00
	Fe3    Fe      0.36400  0.86700 -0.01600  0.10000   1.00000   0   0   0    0  
					  0.00     0.00     0.00     0.00      0.00
	Fe4    Fe      0.14000  0.14000  0.00000  0.10000   0.16650   0   0   0    0  
					  0.00     0.00     0.00     0.00      0.00
	O1     O       0.61500  0.86900 -0.01400  0.10000   1.00000   0   0   0    0  
					  0.00     0.00     0.00     0.00      0.00
	O2     O       0.11900  0.37700 -0.00500  0.10000   1.00000   0   0   0    0  
					  0.00     0.00     0.00     0.00      0.00
	O3     O       0.13700  0.86100  0.00700  0.10000   1.00000   0   0   0    0  
					  0.00     0.00     0.00     0.00      0.00
	O4     O       0.38300  0.63100 -0.00300  0.10000   1.00000   0   0   0    0  
					  0.00     0.00     0.00     0.00      0.00
	!-------> Profile Parameters for Pattern #  1
	!  Scale        Shape1      Bov      Str1      Str2      Str3   Strain-Model
	 0.90441E-03   0.00000   2.25111   0.00000   0.00000   0.00000       0
	   111.00000     0.000   151.000     0.000     0.000     0.000
	!       U         V          W           X          Y        GauSiz   LorSiz Size-Model
	   0.000000   0.000000   0.000000   0.000000   0.380097   0.000000   0.000000    0
		  0.000      0.000      0.000      0.000    131.000      0.000      0.000
	!     a          b         c        alpha      beta       gamma      #Cell Info
	   8.362284   8.362284   8.319425  90.000000  90.000000  90.000000   
	   11.00000   11.00000   61.00000    0.00000    0.00000    0.00000
	!  Pref1    Pref2      Asy1     Asy2     Asy3     Asy4      S_L      D_L
	  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.02957  0.02957
		 0.00     0.00     0.00     0.00     0.00     0.00     0.00     0.00

#### REPOSITORY ####
The source code can be found at 

	https://github.com/pgarbus/magnetmatter

	