Volume 1 Chapter 10 Display of Hits in Graphics QUEST 2D-3D and 1D Menus
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If the To 2D button in the LOGO area is selected then the current display is
replaced by the 2D display.
The 2D display is shown below.
- In the LOGO area there is now a TO 1D button which allows
the user to select the 1D display, a To 2D/3D button which allows
the user to select the 2D/3D display and a To 3D button which allows the user
to select the 3D display.
Note that clicking the mouse in the CCDC logo refreshes the display.
- The 2D chemical diagram is displayed in the main drawing area.
It is now drawn at a larger scale than in the 2D/3D display.
If no 2D-chemical diagram is available for the entry the following statement is
displayed:
No chemical diagram
- The standard reference information is displayed in the
dialogue area and is scrollable with the arrow keys on the keyboard.
- Menu commands are displayed to the right of the 2D chemical
diagram.
If the To 3D button in the LOGO area is selected then the current display is
replaced by the 3D display shown below.
- In the LOGO area there is now a To 1D button which allows
the user to select the 1D display, a To 2D/3D button which allows
the user to select the 2D/3D display and a To 2D button which allows the user
to select the 2D display.
Note that clicking the mouse in the CCDC logo refreshes the display.
- The 3D crystal diagram is displayed in the main drawing area.
It is drawn as a stick diagram in the minimum overlap view and standard element
colour codes are used.
If no 3D-crystal diagram is available for the entry the following statement is
displayed:
No 3D Structure Diagram
- Menu commands are displayed to the right of the 3D crystal
diagram.
- A dialbox for manipulation of the 3D crystal diagram is displayed in
the bottom-right area.
This feature allows the user to rotate, move and scale the 3D crystal
diagram.
The menu commands and the operation of the dialbox are fully described in
chapter 4 of Vol.2. Their functions are summarised here:
- COLOUR ELEMENT
- colour codes the 3D crystal diagram by element type
- COLOUR HIGHLIGHT
- highlights the query fragment in the current hit 3D crystal diagram
- COLOUR MONO
- colours white the complete 3D crystal diagram
- COLOUR RESIDUE
- displays each residue in a different colour
- COLOUR SYMM-OP
- displays in different colours eacc of the symmetry-related molecules (residues)
- CONTROL EXIT
- exits from the search without keeping the current hit
- CONTROL HELP
- accesses the HELP system
- CONTROL KEEP
- keeps the current hit and continue the search
- CONTROL QUIT
- quits the search and return to the BUILD or SEARCH menu
- CONTROL REJECT
- rejects the current hit and continue the search
- CONTROL STOP
- stops the search after keeping or rejecting the current hit
- CONTROL USE-AS-QUERY
- uses current hit 2D chemical diagram as starting point for a new search
- 3D-SEARCH INFO PARAM
- displays the values of defined 3D parameters
- 3D-SEARCH INFO SETUPS
- toggles the display of setup 3D parameters
- FAST DIAG
- continues search to end of database; displays diagrams and ref.info. for each hit
- FAST HIT-STATS
- continues search to end of database; displays only the hit statistics
- FAST NODIAG
- continues search to end of database; displays only the ref.info. for each hit
- FAST REFCOD
- continues search to end of database; displays only the refcode for each hit
- LABEL ALL
- labels all atoms in the 3D crystal diagram
- LABEL LIST
- labels specified elements in the 3D crystal diagram
- LABEL NONE
- switches off labelling in the 3D crystal diagram
- LABEL NONH
- labels only the non-hydrogen atoms in the 3D crystal diagram
- MEASURE ANGL
- displays the value of the angle formed by 2 or 3 specified geometrical objects
- MEASURE DIST
- displays the value of the distance between 2 specified geometrical objects
- MEASURE TORS
- displays the value of a specified torsion angle
- OPTIONS COORD
- displays the reported unit cell dimensions and atomic coordinates
- OPTIONS DEBUG
- displays the complete entry in debug format
- OPTIONS INFO
- displays information on the program state
- OPTIONS MORE
- displays more information (searchable fields) for the current hit
- OPTIONS ORTEP
- writes a file for input to the ORTEP program
- OPTIONS SCREENS
- displays the bit screens set for the current hit
- RENDER CELL
- displays the 3D crystal diagram as it is located in the outlined unit cell
- RENDER HYDR
- toggles the display of hydrogen atoms in the 3D crystal diagram
- RENDER PACK
- displays the unit cell contents as a packing diagram
- RENDER REFRESH
- refreshes the screen display
- RENDER RESET
- restores the original hit display, with the 3D crystal diagram oriented as before
- RENDER SET-PACK
- defines the range of cells to be displayed with RENDER PACK
- DIALBOX
- allows rotation, scaling and translation of the 3D crystal diagram
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Volume 1 Chapter 10 Display of Hits in Basic QUEST.