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The 2D contour Map tool

This tool is to compute 2D plane property using VMoPro. Opening the tool from the "Tool" entry of the main menu and clicking on the "Select 3 new atoms", or using the corresponding button in the main toolbar then clicking on three atoms to define a plane will pops up a dialog window with two tabs : 




As seen above, the first combo box of the first tab gives the choice of the property to compute (static electron density, electrostatic potential, critical points search, Fourier map or Laplacian). For static density and electrostatic potential it is possible to choose the contribution from the multipolar pseudoatom description (total, some multipoles levels only, deformation only etc....), using the second combo box of the first tab.
The "critical points" and "Fourier map" groups are enabled if the corresponding properties are choosen. In case of Fourier map, one must also browse for a MoPro .FOUR file containing Fourier coefficients. For the moment, VMoPro does not allow unmerged data, so the choice in the combo box of the Fourier map group must be "Totally Merged".
The second tab allows to modify the position, the extend, the sampling in the two directions and the orientation of the plane on which the contour map will be computed. This extend can be seen as a colored semi-transparent plane going through the three atoms that have been selected to define the plane.  These atoms can be at any time changed either using the "Origin", "Dir 1" and "Dir 2" list of atoms, or using the "Select 3 new atoms" button, or hitting the 2D button of the main toolbar.



This second tab alwo allows to change the orientation of the plane. By default, the Dir 1 and Dir 2 directions are the X and Y in-plane axis. Choosing for instance ZX in the "Plane type" combo box will allow to orient the plane perpedicularly to the Dir 1 - Dir 2 plane, which is convenient to plot contour maps in some specific planes.
The second tab has also a "Contributing symmetry operations" group allowing to specify which symmetry equivalent molecules are to be taken into account in the computation. Ofter, the "Let VMoPro choose ..." option is the best, as VMoPro will automatically generate symmetry mates molecules contributing to the specified box. If only the asymetric unit molecule is required, then the "use original (55501)..." option is the correct choice.

Below both tabs you can give a name to the grid file that will be written by VMoPro. Once everything is ready, you can run the computation by clicking on "run VMoPro". During the computation, the tool becomes disabled, and when VMoPro finishes its job, enabled again. If the "Auto-Load grid file" option is checked, the resultind contour map is automatically loaded and will be displayed in the 2D contour map viewer tool.