What's New in CrystalMaker 4.0?
Best-Fit Plane Through Points

CrystalMaker 4.0 lets you calculate the optimum orientation of a lattice plane passing through three-or-more selected atoms. The program uses a two-stage algorithm, calculating the mean orientation of the plane and then, if more than three points are involved, performing a series of least-squares refinement cycles.

To calculate the best-fit plane through a series of atoms:

1. Select the atoms that you wish the plane to pass through (e.g., by using the arrow tool).
2. Use the Transform > Fit Plane Through Points command.
3. The results of the fit are printed in the Output Window (if this isn't open, using the Windows > Output command to display it).

To measure the distances of atoms from a lattice plane:

1. Ensure that a lattice plane is currently visible (use the Transform > Lattice Plane command to make the plane visible).
2. Select the atoms whose distances you wish to measure with the arrow tool, or using other selection tools.
3. Select the Transform > Distance from Plane command; lines between the selected atoms and the lattice plane are drawn, and the perpendicular distances from the centres of the atoms and the lattice plane are displayed alongside. (To print the distances in the Output Window, hold down the option key on your keyboard as you select the menu command.)

To measure the angle between two fitted planes:

1. If the Output Window isn't already open, use the Windows > Output command to make it visible.
2. Use the Transform > Fit Plane Through Points command for each group of points. Note that the results of the fit, including the orientations of the planes (their Miller Indices) are printed in the Output Window.
3. Select the Transform > Calculate Angle command.
4. In the dialog, enter the Miller Indices for the two fitted planes and choose the "Plane Normal" radio button for each. The included angle between the two plane normals is now displayed. You can click the "Record" button to print this information in the Output Window.

Note: Lattice planes are defined in terms of their Miller Indices (hkl) - where a/h, b/k, c/l are the intercepts of the lattice plane on the crystallographic x, y, and z axes, respectively (abc are the crystallographic cell parameters).

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