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.
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