PDF ANALYSIS
PDF analysis aims at extracting unit cell parameters directly from pair distribution function (PDF) profiles. It is executed on a single PDF profile, and it is available starting from RootProf version n.18.
Commands for PDF analysis
Defines the type of lattice of the crystal. Information from lattice type can be obtained by using web services
0 Cubic
1 Rhombohedric
2 Tetragonal
3 Hexagonal
4 Orthorhombic
5 Monoclinic
6 Triclinic
Defines the directory where calibration data needed for PDF calculations are stored. They are supplied when downloading RootProf. Definition of workdirpdf is not needed in case of cubic or rhombohedric lattice.
Example:
whichanalysis 12
figpaper 1
preprocess 0 7 10
range 2 40
lattice 4
workdir ./pdfdata
file /home/rocco/prot/pdf.dat
The PDF profile named pdf.dat is processed to extract unit cell parameters, assuming an orthorhombic lattice type (lattice 4). Preprocess and range options are strongly recommended.
