The platon crystallographic package - səhifə 55
An alternative to color coding of atom types is a distinction of atom types with different
patterns drawn on the spheres representing the atoms. This is useful for black-and-white
hardcopy and publication drawings. The current (default) settings may be inspected with the
LIST TYPES instruction. Available options for BWC are contour, net, shade, segment, dots,
black, cross, parallel, globe, meridian, horizontal, vertical, mesh, diagonal, slant, textile and
BWC TYPE Pd GLOBE
3.5.7 - BWC (ON/OFF)
BWC ON/OFF toggle.
3.5.8 - COLOR BLACK(WHITE
This instruction may be used to change the default color (normally BLACK for plotters &
laser printers and WHITE for terminal screens) of the plot into the one chosen (subject to
the availability of colour with the actual graphics facility). This color is used for bonds,
atom circumference and text.
3.5.9 - COLOR TYPE atom-type col (atom-type col (...)
he color setting of an atom-type, as shown with a LIST TYPES instruction, may be
modified with the COLOR TYPE instruction. Available values for col are: BLACK(WHITE
COLOR TYPE C black O red
3.5.10 -COLOR RESD (ON/OFF)
On/off toggle for display of residue colors.
3.5.11 - COLOR ARU (ON/OFF)
On/off toggle for color per ARU.
3.5.12 - COLOR (ON/OFF)
Color on/off toggle.
3.5.13 - COORD atom-name
List geometry about 'atom-name'
3.5.14 - CPK (SHADE (a1 a2 (d))/COLOR (a1 a2 (d))/NET (nh nv)/CONTOUR/
SEGMENT/BLACK/BWCOL/DOTS/GLOBE /CROSS/PARAL/MERID) (STICK) (SPOT)
This sets parameters for a space-filling model (Corey-Pauling- Koltum) with atomic radii
that are taken by default from internal tables and optionally with RADII ATOMS
instructions. The surface may be either globally Shaded, Colored, Dotted, drawn with
Contours, segments, a Net structure etc. or with a pattern dependent on the atom type
(BWCOL). The keyword SHADE causes the drawing of shade lines representing shadow
from a light source whose position is given by the two angles a1 and a2. The setting of both
angles to zero models a light source coming directly towards the viewer along the ZP axis,
so that the whole atom is shaded. The angles a1 and a2 are rotations of the light source
about YP and ZP respectively and in that order, and d is the spacing in cm between shading
lines. Default settings are 120, -45, 0.15.
The atoms may be coloured as a function of their atom type. This feature is implemented as
the SHADE option with a1=a2=0 and d = 0.05 in the absence of other sub-keywords with
the COLOR sub- keyword.
The NET sub-keyword produces a NET with two sets of perpendicular great-circles drawn
on the surface (colored in combination with the COLOR sub-keyword). the number of
horizontal and vertical circles may be modified with nh and nv.
The GLOBE sub-keyword produces a polar grid surface, combined with shading.
The CONTOUR sub-keyword produces a set of parallel circles on the surface.
The BWCOL sub-keyword may be used to differentiate between atom types in a black-and-
The SPOT sub-keyword asks for a light reflexion spot on the surface.
The STICK keyword produces a CPK plot combined with a STICK frame to show the
chemistry of the molecule.
CPK NET COLOR SPOT
Note: CPK COLOUR DOTS will generate white dots on the colored atomic spheres.
3.5.15 - CROT(X/Y/Z)(M) (COLOR [off]) (step [3.0] (nstep ))
CROTX will produce a stick model rotating about the horizontal X- axis. CROTYM gives a
model rotation about y, anti-clockwise). Bonds may be colored as a functions of the
atomtypes at their end-points with the COLOR sub-keyword.
3.5.16 - DETACH atom-name/atom-type (TO) atom-name/atom-type
This instruction allows the elimination of bonds from the bond list, such as those resulting
from intermolecular contact searches or between non-bonded metals.
DETACH Ca C
The deletion of undesired intermolecular bonds may require special treatment. The first step
involves finding the exact entry in the bond-list (use LIST BONDS) to be deleted.
Example: to delete the bond
O1 H1A afrom the list, issue
DETACH O1 H(1A)a.
3.5.17 - DEFINE Me# TO atom-name1 atom-name2 (...)
Replace set of bonds by one bond to the centre of gravity of the specified atoms. This is
particularly useful to represent the eta-5 bond of a metal to a cyclopentadienyl ring:
DEFINE Ti TO C1 C2 C3 C4 C5
3.5.18 - DEFINE CG atom-name1 atom-name2 (...)
Define pseudo atom cg# for reference purposes.
3.5.19 - DELETE atomtype/atom-name .../aru
Delete specified items.
3.5.20 -DIST atom-name1 atom-name2 (aru)
The distance between the specified and not necessarily bonded atoms is calculated. Both
atoms should be in the current atom list (to be checked with a LIST ATOMS instruction) or
explicitly generated using the optional aru designator.
DIST C1 C3 DIST C1 C3 2555.01
3.5.21 - END/ENDS
End of plot instructions for this data set. The next data set following an ENDS card is
loaded when the SPF-file contains multiple data sets. The program terminates when no data
are left; information on the produced files will be shown. Direct termination is achieved
with QUIT or STOP instructions.
3.5.22 - ENTRY (nr/refcode)
nstruction to manage multi-entry data sets (e.g. from CSD).
3.5.23 - EXCLUDE atom-names/atom-types/ALL/NONE/ORIG/UNIQUE/INTER
Exclude the specified atoms from the atom list. ORIG means all the atoms originally input;
UNIQUE means atoms generated by JOIN RADII UNIQUE; INTER means atoms
generated by JOIN RADII INTER. Bonds are only drawn between included atoms, except
that bonds to UNIQUE and INTER atoms are drawn even if these atoms are omitted.
Usually, generated atoms need not be specifically included because they duplicate original
atoms in generated molecules. The effect of successive INCLUDE and EXCLUDE
instructions is cumulative. INCLUDE ALL and EXCLUDE NONE are synonymous; so are
INCLUDE NONE and EXCLUDE ALL. The default is INCLUDE ALL.
afs -> Meningoensefalit, meningoensefalit
afs -> Nb deze bovenstaande tekst wel weghalen!
afs -> Allergen Checklist for Food Suppliers or Manufacturers
Dostları ilə paylaş:
©2018 Учебные документы
Рады что Вы стали частью нашего образовательного сообщества.