diffpy.structure.apps package

Script applications that use the diffpy.structure package.

Submodules

diffpy.structure.apps.transtru module

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.

diffpy.structure.apps.transtru.main()[source]
diffpy.structure.apps.transtru.usage(style=None)[source]

Show usage info, for style=="brief" show only first 2 lines.

diffpy.structure.apps.transtru.version()[source]

diffpy.structure.apps.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. See supported file formats: inputFormats

Options:
-f, --formula

Override chemical formula in strufile. The 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.

diffpy.structure.apps.anyeye.cleanUp(pd)[source]
diffpy.structure.apps.anyeye.convertStructureFile(pd)[source]
diffpy.structure.apps.anyeye.die(exit_status=0, pd={})[source]
diffpy.structure.apps.anyeye.loadStructureFile(filename, format='auto')[source]

Load structure from specified file.

Parameters:

  • filename (str) – Path to the structure file.

  • format (str, Optional) – File format, by default “auto”.

Returns:

A tuple of (Structure, fileformat).

Return type:

tuple

diffpy.structure.apps.anyeye.main()[source]
diffpy.structure.apps.anyeye.parseFormula(formula)[source]

Parse chemical formula and return a list of elements.

diffpy.structure.apps.anyeye.signalHandler(signum, stackframe)[source]
diffpy.structure.apps.anyeye.usage(style=None)[source]

Show usage info, for style=="brief" show only first 2 lines.

diffpy.structure.apps.anyeye.version()[source]
diffpy.structure.apps.anyeye.watchStructureFile(pd)[source]