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- .. Copyright (C) 2011 - 2013 Stefano Mazzucco <stefano.mazzucco@gmail.com>.
- Permission is granted to copy, distribute and/or modify this document
- under the terms of the GNU Free Documentation License, Version 1.3
- or any later version published by the Free Software Foundation;
- with no Invariant Sections, no Front-Cover Texts, and no Back-Cover Texts.
- A copy of the license is included in the section entitled "GNU
- Free Documentation License".
- The *Diffractogram* File Format: **.dfg**
- ==========================================
- Crystal Ball Plus makes use of a simple file format to read the data: the *Diffractogram* format with extension **dfg**.
- .. NOTE::
- The extension is purely used to distinguish the data files from
- other text files. Crystal Ball Plus can read any text file, no
- matter its extension.
- A *Diffractogram* file is a simple text file where the keyword elements are preceded by a *special comment* symbol, the *double hash* **##**, and the data are organized in columns.
- *Diffractogram* files can be read when creating an instance of the Diffractogram class via the method *read_file*:
- .. automethod:: crystalballplus.structures.Diffractogram.read_file
- :noindex:
- .. NOTE::
- For the **input** (experimental) files, only the *d-spacing* and *angle_to_x* columns are required:
- .. code-block:: bash
- ## d-Spacing (A) angle_to_x (deg)
- 2.479 0.00
- 2.029 55.14
- For the **reference** files instead, the *space group* and *unit cell* keywords are required (plus, of course, the *hkl* and *d-spacing* columns):
- .. code-block:: bash
- ## structure: Fe2 O3
- ## chem name: Iron (III) Oxide - Gamma
- ## space group: P41212 (92)
- ## crystal system: tetragonal
- ## unit cell: 8.332000 8.332000 25.113000 90.000000 90.000000 90.00000 (A) (deg)
- ## H K L D (A)
- 1 0 1 7.9081
- 1 0 2 6.9426
- 0 0 4 6.2783
- 1 0 3 5.9054
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