CONTOUR - OMIT From Structure Factor Calc

Omit Atoms From Structure Factor Calculations

It can be, for various reasons, advantageous to omit certain atoms present in the input data set from the (differerence density) Fourier map calculations. As an example, a questional hydrogen atom can be omitted to corroborate whether there really is density on that position. N-H, O-H and CH3 hydrogen atoms can be checked.

This function is accomplished by clicking on 'OmitFromSFC' in the side-menu. Subsequent clicks on atoms (in the asymmetric unit) will mark them for omission (though their coordinates will be retained for display purposes). The sequence of to be omitted atoms is completed by clicking again on OmitFromSFC.

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13-Sep-2025 - A.L.Spek