GRID contour plot

The contour plotting program then searches each cell on the x. grid defined by the data to determine, by interpolation, the location of points on the cell edges that should be part of the contour lines for each intensity level. A suitable coordinate transformation then maps the points located in this manner onto the plotting surface where they are Joined by straight line segments. 

We provide rectangular mapping of the x> 4 grid. This mapping is particularly useful for making precise measurements to locate peak maxima within a small region of x> 4 space. Figure 6 illustrates this type of contour plot. 

Fig. 5. A contour plot representing a two-dimensional slice of the molecular electrostatic potential for vinyl sulfone in the plane of the molecule with a sample uniform cubic grid superimposed grid points would be placed at the intersections of the perpendicular lines. (Reproduced from [71] copyright-John Wiley Sons)...

For an interpretation of the GRID/PCA model in structural terms, contour plots for individual probes were derived from the loadings of the first and second PC,... 

Fig. 6.13 Representations of the valence m.o.s of HF (only one of the two tt orbitals is shown) by contour plots and a three-dimensional grid in the case of the vacant (anti-bonding) m.o. Plot of DD (density difference) illustrates the detailed structure of the difference map between the total electron density and the atomic contributions if no bond was formed (full lines for increase of electron density and dotted lines for decrease).

FIGURE 9.1 2 Contour plot of axial velocity (volume above the grid) (from Ranade, 1999b) (legend not shown due to confidentiality constraints). Reproduced in colour plate section between pages 210 and 211. 

Figure 5. Calculated GRID contours for the active site of sialidase superimposed onto some of the amino acid residues and bound NeuSAc (yellow) (a) Contours plotted at —10.0 kcal mol for a carbox-ylate oxygen probe, (b) Contours plotted at —8.5 kcal mol for an sp amino nitrogen probe.

These programs can be used to produce two- and three-dimensional (surface, grid, or contour) plots. 

Make predictions for a test set and visualise the results by mapping the coefficient at each grid point variable back onto the 3-D grid, to create interaction contour plots. 

In this approximation, the charge densities are converged to self-consistency for the original N-electron system, (r), for the system with one extra electron, p +i (r), and for the electron-deficient system, Pv i(r). The FFs are computed by subtracting the results over a set of grid points and may be displayed as 3D images or 2D contour plots. It has been demonstrated how to compute the FFs analytically for both Hartree-Fock and DFT [28], but finite-difference calculations remain a fixture of the literature owing to the simplicity of their implementation. 

Fig. 1. Kriged and contoured cross-section of sericite / (sericite + chlorite)) 100 Index (plotted in percent) along A - A on McIntyre grid line 3500E through the HMC deposit. White diamonds indicate sample locations. Specific rock units such as C15 are labeled with abbreviations. The Cu-Au zone is indicated cross-hatching.

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