CONTOUR

This program provides a graphical display for FOURIER_MAP. The only required input files are the MAPFILE written by FOURIER_MAP, and name.INS. The graphical display offers the following features:

Either negative or positive contours can be drawn , or both (the default). It is possible to change the contour levels, but if a higher X-Y or Z_resolution is required, then the map must be recalculated with FOURIER_MAP.
User definable colour schemes
Atomic positions may optionally be labelled. For the slant plane Fourier, up to 10 user defined atoms may be labelled, while for the 3D Fourier, the labelling is automatic. An atom is only drawn if it is within 3 x Z_resolution of the current Z_section.
1. If an atom is within +/- 1.5 x Z_resolution of the current Z_section it is drawn as a filled circle
2. If below the current Z_section it is drawn as a circle
3. If above the current Z_section it is drawn as a cross
For either 3D or slant plane Fourier maps, the user can move rapidly between Z_sections to provide a 3-dimensional appreciation of the electron density function. An overlay plot is possible if the map consists of several Z_sections.
A left mouse-button drag will open an XOR box and give an expansion plot of the highlighted area. A right mouse-button click restores the original map.
The screen display may be saved as a BMP file or copied to the clipboard. Hardcopy in colour or black/white may also be obtained. In the latter case the positive contours are drawn with solid lines, and the negative contours with broken lines.