Commit bbba4bbf authored by trappn's avatar trappn
Browse files


parent c1d18d59
......@@ -70,28 +70,26 @@ the correct cell setting to recalculate standard errors.
**Program features:**
- unit cell determination using systematic absence violations
- procedure very close to using ITC
- didactic / verbose procedures
- reads standard .hkl files and spots the most common formatting problems
- reads unit cell constants from p4p file or user input
- reads UC/formula/wavelength from .cif_od/.cif/.p4p/.res./.ins/.hkl files or user input
- Niggli reduction
- systematic absence counter
- reciprocal plane display
- automatic space group determination
- can transform into arbitrary alternate cell settings
- transforms HKL indices using final matrix
- writes SHELX compatible .ins and transformed .hkl file
- Intensity statistics (including Rint & Rsym)
- E-value statistics & N(z) plots
- writes SHELX compatible .ins and transformed .hkl file or .ins with HKLF4 matrix (leaving .hkl untouched)
- complete log file
**Planned features:**
- R(sym) calculation for determination of Laue group
- better input file selection (read UC/formula/wavelength from .cif/.cif_od/.hkl./.res/.ins/.p4p)
- E-value and N(z) statistics
**Planned features/work-in-progress:**
- switch between usage of merged & unmerged reflections
- tighter Olex2 integration
- unattended full-auto mode
- complete XPREP-style condensed output table
- unfiltered listing of all absences in all directions (like Platon)
- improved R(merge) calculation (currently only Friedel pairs merged)
- streamline & prettify dialogues
(mainly: quit option is missing in some submenus, return key to do nothing doesn't work everywhere,
use classic format of matrix inputs instead of comma-separated)
- option to write .res with HKLF4 matrix (leaving .hkl unchanged)
\ No newline at end of file
- automatic crystal system suggestion based on G6 vector & Rsym (in manual mode)
- Wilson plots
- Condensed intensity statistics for final Laue class
- Overall speed and under-the-hood improvements
\ No newline at end of file
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment