CrystalMaker now calculates distortion indicies ("DI") using the method of Baur, 1974 (Acta Cryst. Workaround for a rare system timing issue which could cause the program to crash after attempting to merge a group of bonded atoms. CrystalMaker now explicitly moves any offending sites into the correct unit cell before proceeding with its transformation.įixed an unlikely case where vast numbers of (dummy) element symbols might trip up the program's chemical formula calculation. Workaround for creating a supercell to cope with input atoms defined with fractional coordinates lying outside the unit cell (!). Resolved an extremely-rare issue in which some bonds were drawn at incorrect angles, owing to numeric rounding errors. Now, the program uses the file extension in order to differentiate the formats better. This option expected the file to be in CASTEP's "output" option, and failed to handle "density" or "cell" formats. Perfectly-flat molecules no longer appear hidden when depth fading is enabled.įixed a potential issue reading from CASTEP files via the File > Open with Format submenu. Surface cells in extreme orientations (e.g., 331) can now be generated using larger, more-convenient, unit cells where the z-axis is perpendicular to (or nearly perpendicular to) the plane of interest. When working in "Live Diffraction Mode", unit cell transformations (e.g., changing lattice type, supercell, surface cell) now trigger updates to the diffraction pattern. This version includes miscellaneous fixes and enhancements. (We should emphasize that all site labels should be unique and different from any element symbols.) Here, the element symbols "Si" and "O" have been included, together with two site labels, "T1" and "T2", which have "custom" colours. When composing a CMTX file manually, you can enter either an element symbol (e.g., "Si") or a site label (e.g., "T2i") in the TYPE definition, e.g., TYPE Previously, only the dominant, "element" colour was saved now, any sites whose colours differ from the dominant element colour, are included in the format's "TYPE" card. CrystalMaker now saves the colours of individual sites in its CMTX format.
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