| Method | d | 0 | full-matrix least square refinement
|
|---|
| +1 | linear
|
| +2 | weight taken on calculated rather than from observed profile
|
| +4 | (reserved to take care of local correlations)
|
| +8 | (reserved for ponderation ascheme calculating weights on the
intensity exceeding bakground level).
|
| BkGround | d | 0 | linear interpolation
|
|---|
| 1 | spline
|
| 2 | (reserved for) polynomial expansion
|
| MaxAssym | d | >0 | assymetry expansion on odd derivatives of gaussian
|
|---|
| <0 | same expansion but coefs are those of polynome and not of the derivative
|
| =0 | instrumental uses H/L and S/L convolution and power adjustment for phases
|
| Profil | d | 0 | pseudo-Voigt (ref)
|
|---|
| 1 | Voigt
|
| MaxOrder | d | | maximum number of terms in the polynome (Temp) expansion
|
|---|
| ValidRef | d | 0 | no interpretation of refinement codes
|
|---|
| 2-9 | alternate refinement
|
| PrtSym | d | 0 | symmetry operations not printed in the listing file
|
|---|
| +1 | symmetry operations explicitely read in xnd.k
file are printed in the listing file
|
| +2 | symmetry operations read in xnd_sym.d file are printed in
the listing file
|
| PrtDif | d | 0 | diffusion factors tables not printed in the listing file
|
|---|
| +1 | scattering factors tables read in xnd.k file are printed in
the listing file
|
| +2 | scattering factors tables read in xnd_dif.d file are printed in
the listing file
|
| +4 | scattering factors tables are always printed in the listing file
|
| PrtCor | d | 0 | correlation matrix not printed in the listing file
|
|---|
| 1 | the whole correlation matrix is printed at the last cycle
|
| 2-9 | correlation matrix elements greater than 20-90% are printed
|
| PrtNew | d | 0 | no actualized copy of the xnd.k file and no NewName to read
|
|---|
| >0 | creates the n+1 actualized copy of xnd.k
|
| <0 | no copy of xnd.k but NewName has to be read
|
| NewName | s | | name of the actualized file (eg xnd.new)
|
|---|
| PrtHKl | d | 0 | no print of the hkl summary and no HklName to read
|
|---|
| 1 | prints the hkl summary at the last cycle
|
| +2 | additional print of all the neglected reflections in the listing file
|
| +4 | additional print of all the null reflections in the listing file
|
| +8 | don't sort lines by increasing 2theta values
|
| +128 | additional print of all the reflections in the listing file
|
| <0 | no file but HklName has to be read
|
| HklName | s | | name of the file containing the hkl summary (eg xnd.hkl)
|
|---|
| PrtProf | d | 0 | no print of the file displaying the calculated profile
|
|---|
| 1 | prints the file displaying the calculated profile at the last cycle
|
| -1 | no file but ProfName has to be read
|
| ProfName | s | | name of the profile file (eg xnd.plg)
|
|---|
| Disk_DyDp | d | 0 | automatic dimension of the points and of the derivatives matrix
|
|---|
| n | dimension charged into memory
|
| DiskData | d | 0 | data file is saved in a binary temporary file
|
|---|
| 1 | data file is saved in a binary permanent file
|
| 2 | data file is read from a binary file; then the binary file is destroyed
|
| 3 | data file is read from a binary permanent file
|
| DataName | d | | name of the binary file containing data information
|
|---|
| DiskPath | d | 0 | standard path to xnd_dif.d, xnd_sym.d and temporary files
|
|---|
| +1 | explicit definition of the path to xnd_dif.d, xnd_sym.d
|
| +2 | explicit definition of the path to temporary files
|
| PathName | d | | path to xnd_dif.d, xnd_sym.d
|
|---|
| TempName | d | | path to temporary files
|
|---|