Schlegel View

7.1 Schlegel View

In addition to the 3D view of the current structure a 2D projection (Schlegel) view can also be rendered. The two parameters involved in the calculation of this projection are accessed through Calculations– $>$ Schlegel. The parameter Gamma( $\gamma$ ) determines the magnitude of the projection via:

$\begin{equation*} \begin{split} \boldsymbol {\mathrm{r'}} & = (x_ i,y_ i)\\ x’ & = x + \gamma _ s\cdot \frac{x}{|\boldsymbol {\mathrm{r'}}|} \\ y’ & = y + \gamma _ s\cdot \frac{y}{|\boldsymbol {\mathrm{r'}}|} \\ \end{split}\end{equation*}$

The Cutoff value determines the points that are used for the projection. An example projection is shown in Fig. 13.

$\includegraphics[scale= 0.45]{../../screens/nanocap_schlegel_options.png}$ $\includegraphics[scale= 0.45]{../../screens/nanocap_schlegel_window.png}$

Figure 13: Schlegel options and render window.