The platon crystallographic package - səhifə 58
This gives immediate exit from the program.
3.5.55 - RADII ATOMS COVALENT/CPK/AUTO/ALL r
This globally sets the atomic radii (Angstrom) for the plotting of the spheres in the SOLID,
ROD and CPK style. The appropriate instruction is normally executed automatically. In the
SOLID and ROD mode spheres are drawn at 0.5 times their covalent radius and in the CPK
mode at the covalent radius + 0.8.
3.5.56 - RADII ATOMS atom-type1 r1 (atom-type2 r2 (...) )
This instruction may be used to input user defined radii for the spheres to be drawn. The
actual values may be listed with a LIST TYPES instruction.
3.5.57 - RADII BONDS (DASH) ALL r n
Bonds in SOLID or ROD drawings have cylindrical radius r Angstrom (default 0.04 and 0.2
resp.) and are drawn with n (default n = 8) lines along the circumference of the cylinder,
spaces (180/(n+1)) degrees apart on the visible side of the cylinder. This instruction resets r
and n for all bonds.
3.5.58 - RADII BONDS (DASH) TO atom-name/atom-type r n
This sets r and n for all bonds to a particular atom or atom type. This may be useful to
emphasize coordination of a particular atom. To produce single-line bonds, set r - 0 and n =
1. Bonds with n = 0 are omitted.
3.5.59 - RADII BONDS (DASH) atom-name1 atom-name2 r n
This sets r and n for a particular bond already in the connection list.
3.5.60 - RADII BONDS (DASH) INTER/NORMAL r n
This sets r and n for all intermolecular bonds created by a JOIN RADII INTER instruction.
This is useful, for example, in distinguishing hydrogen bonds.
RADII BONDS ALL not only resets r and n for all bonds, but also cancels all other RADII
BONDS instructions which have already been given, i.e. 'all' really means all. To reset r and
n for all bonds EXCEPT special ones, use this instruction instead.
When the program is drawing the bonds, it looks though the list of the RADII BONDS
instructions and assigns the r and n values of the last instruction given which is relevant to
the bond being drawn. In this way the result of conflicting instructions can be controlled by
the order in which the data card are given. An example of such a list of instructions:
RADII BONDS ALL 0.05 5
RADII BONDS INTER 0.02 2
RADII BONDS TO CU1 0 1
RADII BONDS TO NA 0.03 2
RADII BONDS CU1 O4 0.06 10
Note, however, that if a particular RADII BONDS instruction is given a second time with
different values of r and n, this resets r and n without altering the order of the RADII
BONDS instructions. E.g., the sequence
RADII BONDS TO H 0.02 4
RADII BONDS INTER 0 1
RADII BONDS TO H 0.03 7
is equivalent to
RADII BONDS TO H 0.03 7
RADII BONDS INTER 0 1
i.e. the second RADII BONDS TO H instruction directly replaces the first.
3.5.61 - RADII BONDS TAPER taper
n order to enhance the perspective effect of drawings (see MONO and STEREO options),
bonds are drawn with an exaggerated taper, the degree of exaggeration being set by the
parameter taper. taper = 2 gives maximum exaggeration. The default setting is 0.250.
Tapering is applied even if the viewing distance is effectively infinite, unless taper = 0.
3.5.62 - RENAME atom_name1 atom_name2 (atom_name3 atom_name4 (…))
3.5.63 - RESET
Before any plotting instructions are read, various default parameters for plotting must be set.
This is automatically done at the beginning of the program, but can also be done at any time
by use of RESET.
3.5.64 - RETRACE LABELS (n (d))
Labels are retraced n times.
3.5.65 - ROD (NUCL/SHADE (a1 a2 (d))/GLOBE/NET (nh nv)/CONTOUR/SEGMENT/
DOTS/BWCOL/BLACK/CROSS/PARAL/MERID)/(COLOR (a1 a2 (d))) (SPOT)
This prepares for a ROD-style plot with atoms optionally shaded, coloured, drawn with a
net or contoured surface or individually characterized (see CPK for further information).
3.5.66 - SAVE (AUTO)
This instruction may be used to save instructions to be used on other data sets as well. This
feature is useful when examining a series of structures taken from the crystallographic data
base. All instructions following a SAVE instruction until an END are saved.
3.5.67 -SEGMENT (plotstep (substep))
Plotstep and substep are parameters that determine the accuracy of the plot, the speed and
the computing time needed for the plot. Testing for overlap is done in steps of size plotstep.
When a problem is encountered the testing will be redone in steps of size plotstep/substep.
The default values are 0.1 cm and 4 steps respectively. For accurate plots, in particular on
either the plotter or the meta-file, values of 0.01 cm and 1 are recommended for the above
3.5.68 - SET (IPR/PAR) nr val
This instruction is not meant for general use. It provides a facility to modify internal
parameters, in particular those with no equivalent (sub)keyword.
3.5.69 - SIZE sz (SCALE sc) (CHAR ch) (TITLE ti)
The default character size (ch = 0.25 cm) may be changed with a SIZE 0 CHAR ch
Similarly, the default character size of the title (ti = 0.4 cm) may be changed with the TITLE
sub-keyword: SIZE 0 TITL ti.
The cm/Angstrom scale may be specified with SCALE
SIZE 0 SCALE 1.0
3.6.70 - SOLID (NUCL/SHADE (a1 a2 (d))/COLOR (a1 a2 (d))/NET (nh nv)/
This gives a vintage-PLUTO-style bond-and-stick plot.
See the CPK instruction for other keywords.
SOLID COLOUR CONTOUR 0
for a colored atom outline. (nc = number of contours)
3.6.71 - STEREO (SMALL) (RG/GR/RB/BR/CROSSED) (PERSP d)
This produces a stereo pair, as seen by an observer with eye- separation of 6 cm. at a
distance d ( default 60) cm along the ZP axis. If the keywords RG or GR are present, the
left-eye and right- eye views are superimposed instead of being placed side-by-side, but are
drawn in different colors, so that the stereo effect can be observed using appropriate
red/green or green/red filters. The sub- keyword CROSSED allows for crossed eye vision.
3.6.72 - STICK (COLOR)
This asks for a stick model drawing, i.e. one in which the atoms are points and the bonds
single lines. A succession of such drawings requires very little computing and plotting time,
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