Supported formats¶
Geddes loads one profile at a time. Use index for a scan, range, or bank's
zero-based position and block for powder CIF selection; the default is the
first pattern. See Pattern selection
for examples.
| Format | Common extensions | Selection | Supported variants |
|---|---|---|---|
| Text | .xy, .xye, .csv, .dat, .prn, .txt |
Single pattern | Whitespace or comma-separated x/y; extra columns ignored |
| GSAS | .gsas, .gsa, .fxye, .gda, .xra, .raw |
Bank (index) |
CONS/CONST with STD, ESD, or FXYE records; centidegrees converted to degrees |
| Bruker RAW | .raw |
Scan (index) |
Binary 2theta scans |
| RAS | .ras |
Scan (index) |
Text diffraction profiles |
| RASX | .rasx |
Scan (index) |
Diffraction profiles, selected in the file's scan order |
| UXD | .uxd |
Scan (index) |
_COUNTS, _CPS, _2THETACOUNTS, _2THETACPS; explicit positions or start/step values |
| BRML | .brml |
Scan (index) |
Integrated 1D profiles; uniquely identified measured data or the sole dataset within the selected scan |
| XRDML | .xrdml |
Scan (index) |
Counts or intensities with a 2theta range or position list |
| CHI | .chi |
Single pattern | Four-line header and x/y rows matching the declared point count |
| Powder CIF | .cif |
Data block (block) |
Measured powder profiles; corrected 2theta and processed total intensity take precedence when present |
Reading behavior¶
- File detection: Content takes precedence over the filename, distinguishing
GSAS text from Bruker binary files that both use
.raw. - Text encoding: UTF-8 accepts an optional byte-order mark; UTF-16 requires one. ASCII files can include common comment lines and prose headers.
- Intensity: Stored units are retained, including cps. XRDML raw counts are multiplied by supplied attenuation factors; reported XRDML intensities and BRML values remain unchanged. See Intensity values for Rigaku attenuators and other conventions.
Limits¶
2θ in degrees
Positions must represent 2θ in degrees. Geddes does not infer a wavelength or convert Q, d-spacing, or time-of-flight axes. A successful read cannot verify units absent from the file.
- Bruker RAW: Only versions 3 and 4 are supported.
- Unsupported inputs: Detector frames, DIF peak lists, structural CIFs without a profile, and non-2θ scans.
- Unsupported GSAS variants:
RALF,SLOG,TIME_MAP,COND, andCONQbinnings;ALT/FXYrecords; and compressedSTDrecords.