What is HKLF5Tools?
HKLF5Tools is a software which provides a crystallographer with instruments for processing HKLF5 datasets before refinement in SHELXL or in a similar software.
No special installation is reqiured. A copy of the software can be saved in the folder containing the HKLF5 file and be executed directly from the folder.
The software can be started using the command line interface by typing the following instruction:
- Statistics on the whole dataset as well as on each individual twin component: numbers of overlapping and non-overlapping reflections, average intensities, I/sigma ratios, R-factors for symmetry equivalent reflections.
- Deleting reflections of a certain twin component. The user can choose which reflections are to be deleted: overlapping, non-overlapping or all.
- Changing labels of twin components in the HKLF5 file.
- Adding inversion twin components to existing twin components.
- Conversion of an FCF file (from SHELXL) to an HKL file for the final refinement on detwinned data.
S. I. Ivlev, M. Conrad, F. Kraus, HKLF5Tools: a program for processing diffraction data of non-merohedrally twinned crystals, Z. Kristallogr. - Cryst. Mater. 2019, DOI.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.