diffpy.structure.applications package

Submodules

diffpy.structure.applications.anyeye module

anyeye view structure file in atomeye Usage: anyeye [options] strufile

anyeye understands more structure formats than atomeye. It converts strufile to a temporary XCFG file which is opened in atomeye. Supported file formats:

inputFormats

Options:

-f, --formula	override chemical formula in strufile, formula defines elements in the same order as in strufile, e.g, Na4Cl4
-w, --watch	watch input file for changes
--viewer=VIEWER
	the structure viewer program, by default “atomeye”. The program will be executed as “VIEWER structurefile”

–formats=FORMATS comma separated list of file formats that are understood

by the VIEWER, by default “xcfg,pdb”. Files of other formats will be converted to the first listed format.

-h, --help	display this message and exit
-V, --version	show script version and exit

usage(style=None)

show usage info, for style==”brief” show only first 2 lines

version()

loadStructureFile(filename, format='auto')

Load structure from specified file.

Return a tuple of (Structure, fileformat).

convertStructureFile(pd)

watchStructureFile(pd)

cleanUp(pd)

parseFormula(formula)

parse chemical formula and return a list of elements

die(exit_status=0, pd={})

signalHandler(signum, stackframe)

main()

diffpy.structure.applications.transtru module

transtru translate structure file to different format Usage: transtru INFMT..OUTFMT strufile

translates structure file strufile from INFMT to OUTFMT format and prints it to the screen. Use “-” as strufile to read from standard input. To save the translated file, use

transtru INFMT..OUTFMT strufile > strufile.out

Supported input and output structure formats are

INFMT: inputFormats OUTFMT: outputFormats

Options:

-h, --help	display this message
-V, --version	show script version

usage(style=None)

show usage info, for style==”brief” show only first 2 lines

version()

main()

Module contents

Script applications that use the diffpy.structure package.