1.18 save

save <subcommand>

This command allows to write different information to a file. The valid subcommands are:

1.18.1 atoms

save "atoms",<ip>,<file>

This command saves the structure of phase <ip> in a format suitable for import into ATOMS using the 'File - Import - Free Form' function. In case of multiple unit cells, a supercell containing the complete crystal is created. Anisotropic thermal parameters are exported and thermal ellipsoids can be viewed using ATOMS.

1.18.2 const

save "const",<file>

This command saves the parameter constraints to a text file. The output is similar to the screen output created by 'show const'.

1.18.3 dif

save "dif",<is>,<file>

This command saves the difference between observed and calculated PDF of data set <is> to a file named <file>.

1.18.4 discus

save "discus",<ip>,<file>

This command saves the structural phase <ip> to the file named <file> in DISCUS format. Note that DISCUS uses only an isotropic B value which is computed according to B=8pi**2/3(u11+u22+u33). The information about anisotropic temperature factors, occupancies and standard deviations is NOT saved.

1.18.5 pdf

save "pdf" ,<is>,<file>

The command 'save pdf' saves the calculated PDF corresponding to the given data set <is> to the file <file>. The format is identical to the input format (-> read).

1.18.6 result

save "result",<file>

This command saves all information about the refinement to a text file named <file>. The output is similar to the screen output of the 'show' commands.

1.18.7 stru

save "stru",<ip>,<file>

The command 'save stru' saves the structure of the phase specified by <ip> to the file <file>. The file format is related to the DISCUS format. However it contains additional information like anisotropic temperature factors, occupancies and standard deviations for all values. These files can be read again by PDFFIT. To save a structural phase in DISCUS format use -> 'save discus,...'.