Plotting Instructions

PLOT (LSPL/PLAN/RING/RESD) (ALONG/PERP) (HPD/HPP/CAL)

Plots of the structure viewed perpendicular to or along the various least-squares planes may be produced for inspection.

PLOT NEWMAN (DISPLAY/PLOTTER/META) (at1 at2)

Newman plots are produced, provided that a CALC INTRA instruction was carried out previously in order to prepare a file with the relevant data for all Newman projections. The Newman plots may be examined sequentially or for an individual one to be selected by specifying the relevant central bond.

PLOT TME (nr) (COLOR) (VERIFY) (DISPLAY/PLOTTER/META)

A thermal motion ellipsoid plot is produced for residue number nr. The COLOR option provides for the distinction of atom types in the plot (oxygen RED, Nitrogen BLUE and halogens GREEN). The three plot angles xr, yr and zr to reconstruct the present orientation are plotted in the lower right corner, upper left corner and lower left corner respectively. The probability level of the ellipsoid surfaces is shown in the upper right corner.

When no VIEW instruction was given previously, the program will calculate a minimum overlap view.

        Example:
        PLOT TME 3 COLOR

PLOT (STICK/SOLID/CPK) (MONO/STEREO) (HATCH/CONTOUR) (nr)
(SHN/SHH/SHF/SHC) (VERIFY) (COLOR) (DISPLAY/PLOTTER/META)

Plots of the molecule in various styles are produced in a orientation that may be modified with VIEW instructions. The STICK style provides a fast plot with labelled atoms. The SOLID sub-keyword results in a ball-and-stick plot and the CPK sub- keyword in a spacefilling plot. The COLOR option colors oxygen atoms RED Nitrogen atoms BLUE and Halogen atoms GREEN. nr specifies the number of the residue to be plotted. The three plot angles xr, yr and zr to reconstruct the present orientation are plotted in the lower right, upper left and lower left corners respectively.

BOX (ON/OFF[ON]) (RATIO ratio[1.333])

By default the drawing will be surrounded with a rectangular box outline. This setting may be changed with the ON and OFF sub- keywords. The three numbers shown in the bottom right, top left and bottom left corner of the box are the rotation angles xr, yr and zr respectively. These numbers may be used to reconstruct this particular orientation directly from the default UNIT orientation via a VIEW XR xr YR yr ZR zr instruction. The default horizontal to vertical size ratio of the box for a TME plot is 4/3. A ratio of 1 produces a square box.

        Example:
        BOX ON RATIO 1.0 

VIEW (XR xr) (YR yr) (ZR zr) ...

The current orientation of the molecule for plotting may be modified with a VIEW instruction: VIEW XR 45 YR -55 will rotate the molecule first clockwise about the horizontal X-axis, followed by an anti-clockwise rotation by 55 degrees about the vertical Y-axis. VIEW instructions are accumulative. The single keyword instruction VIEW will bring the molecule back in the default orientation.

SET PROB (30/40/50)

The probability level for the ellipsoid surfaces is set by default to 50%.