![]() ![]() Please note that, CrystalMaker's "Add" and "Replace" commands act on the frontmost window in CrystalDiffract, and it will be the frontmost diffraction pattern that is replaced (this is the pattern at the top of the Patterns List). The latter method is used in CrystalMaker's "Live Powder Diffraction" mode, in which changes to the crystal structure (in CrystalMaker) are transmitted to CrystalDiffract, so the resulting changes to the diffraction pattern can be observed. Structural data can now be sent directly from CrystalMaker, in memory, and used to add a pattern to an existing window, or to replace a pattern. This version of CrystalDiffract supports the new powder diffraction functionality introduced in CrystalMaker 10.4. Major performance improvement (300%) for "Live Diffraction Mode" with CrystalMaker 10.8.ĭuring "Live Diffraction Mode", pattern properties (e.g., y-offsets) are now correctly preserved. This version improves "Live Diffraction Mode". We also include more unconventional space group settings, e.g., for monoclinic space group C 2/ c and I 2/ c. This version includes a new algorithm for detecting space groups offset from their conventional origins. In these cases, CrystalDiffract uses the site label to try to reconstruct an element symbol (note that this is never going to be 100% reliable, since element symbols can be one- or two-characters in length, so faced with a symbol such as "CA1", which element symbol should be chosen?).Įxamples of problem files include any CIFs generated by the NSF-funded Mineralogical Society of America crystal structures database these files lack unambiguous site occupancy data (and also, in many cases, the authors' original site labels).ĬrystalDiffract also now assigns default pattern names for CIF datasets which lack the requisite dataset naming (another issue with the MSA Crystal Structures Database, amongst others). CrystalDiffract now tries harder to infer site occupancy information from files which omit the (important!) site occupancy symbol data. We now respect the original symbols.įixed an issue reading from legacy session files. Improved crystal editor: it is now possible to toggle the "On" setting for all selected rows simply by clicking a single checkbox.įixed a rare issue with CIF import in which non-standard element symbols (e.g., "Va") were replaced with standard equivalents (e.g., "V"). Increased the maximum TEM voltage from 1000 to 9000 keV. This version includes an improved crystal editor, higher TEM voltages, plus miscellaneous fixes and enhancements.Īuto-open Patterns List when importing a multi-structure file. As a result, zooming in to high magnifications should reveal smooth, continuous profiles, without abrupt steps. Thanks to the faster peak-profile generation, we are now able to simulate extremely-wide peak "tails" for Lorentzian and Pseudo-Voigt peak profiles. CrystalDiffract now uses multi threading to dramatically speed the process of profile calculation. The Check for Update command is now available when running in "Demo Mode".įaster Profile Generation. (This corrects a potential - although very-rare - issue in which the program could become bogged down drawing excessive numbers of tickmarks when the minimum and maximum values were almost equal.)įixed a crash when clicking on the Recent Files button and the list is empty.įixed an issue showing the version in the About dialog. Improvements to the diffraction graph's y-axis scaling for very small values. Similarly, the Structure Factors data file uses "I(Integrated)" in place of "Intensity". For example, the integrated intensity column in the Reflexions list is now labelled as "I(int)". To avoid potential confusion between peak intensity (height) and integrated intensity (area), various "Intensity" labels have been renamed. This version includes miscellaneous fixes and enhancements.ĬMTX files containing numeric site labels (or labels whose first character begins with a numeral) can now be imported safely. ![]()
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