The stereogram shows the angular positions of plane normals or lattice vectors (zone axes) plotted as poles and optionally as great circle traces – and is fully customizable. To help you navigate through diffraction space, you can take advantage of a live stereographic projection (“stereogram”) which can be displayed on the right-hand side of each diffraction window. With the Grid tool, auto-indexing is a breeze: just position the grid points over your observed pattern (TEM or Precession photos) and let SingleCrystal calculate the best-fit orientation and index your diffraction spots. Simulated patterns can be superimposed above observed patterns, for direct comparison. Use the translucent Ruler, Protractor and Grid overlays to measure your pattern and copy the results to the clipboard. You can use SingleCrystal as a virtual lightbox: just drag-and-drop a diffraction image into any window, zoom in to examine fine details, move or rotate the image.
Other controls allow you to change the scale (camera constant), saturation, sample thickness, wavelength and other parameters. Precise tilts can be entered, or you can define a view direction as a plane normal or lattice vector. SingleCrystal lets you rotate your (virtual) crystal in real time, using multi-touch gestures (Mac), by clicking-and-dragging with the mouse, clicking toolbar “tilt” controls, or using the keyboard. You can edit lattice parameters and site occupancies – and opt to exclude certain sites from the diffraction calculation. Diffraction- and structural data can be browsed and sorted on screen. You can colour-code your patterns by intensity, wavelength, or even phase angle. SingleCrystal can label reflexions, show systematic absences, and lets you measure distances and angles between diffraction spots. Once the intensity calculation is complete, diffraction patterns can be rotated in real time using the mouse or multi-touch gestures on the trackpad. SingleCrystal 3’s multi-core architecture dramatically accelerates simulation times for massive structures such as proteins.
Reciprocal lattice sections can also be visualized, with control over layer height. SingleCrystal provides simulation of key diffraction techniques – Laue, Precession & transmission electron diffraction – with control over sample and instrumental parameters.
0 kommentar(er)
