This page can be used to experiment with the 10.x prototype.
Comments? Suggestions? Bob Hanson

see also new.htm




1. New lcaoCartoon command -- An organic chemist's dream come true!

10.x.25 introduces a simple command that you can use to create LCAO....
• load caffeine.xyz;moveto 1.0 930 274 -244 107.0;
• select (carbon and connected(nitrogen));lcaocartoon create "pz"
• select (carbon and connected(nitrogen));lcaocartoon scale 1.5 create "pz"
• select (carbon and connected(nitrogen));lcaocartoon scale 1.0 create "pz"
• select (carbon and connected(nitrogen));lcaocartoon color green create "pz"
• select (carbon and connected(nitrogen));lcaocartoon color red blue create "pz"
• select (carbon and connected(nitrogen));lcaocartoon color yellow purple create "pz"
• select (nitrogen);lcaoCartoons delete create "-pz"
• select (atomno=10);lcaoCartoon delete create "sp3a"
• select (atomno=10);lcaoCartoon delete create "sp3b"
• select (atomno=10);lcaoCartoon delete create "sp3c"
• select (atomno=10);lcaoCartoon delete create "sp3d"
• select (atomno=10);lcaoCartoon color red create "sp3a" color green create "sp3b" color white create "sp3c" color blue create "sp3d"
You can selectively target each lobe of an lcaoCartoon.
• load caffeine.xyz;moveto 1.0 930 274 -244 107.0;
• select (carbon and connected(nitrogen));lcaocartoon create "pz"
• color $lcao_5pza red
• color $lcao_5pzb translucent white
Note that when more than one model are present, select atoms carefully.
• load cyclohexane_movie.xyz;select atomno=5;lcaocartoon "sp3a" #35 atoms
• animation on
• frame 0
• display */1 or */3
• frame 1
And do NOT mix vibration with lcaoCartoons
• load C6H6.smol;frame 3;moveto 1.0 -992 -120 38 55.3;
• select (carbon and */3);lcaocartoon "pz"
• vibration on # It's not that fancy. Don't do this!
• vibration off

[appletInfo] [animationInfo] [fileName] [fileHeader] [fileContents]
[atomList] [atomInfo] [bondInfo] [moleculeInfo] [extractModel]
[orientationInfo] [auxiliaryInfo] [transformInfo] [centerInfo] [boundboxInfo]
[modelInfo] [polymerInfo] [chainInfo] [shapeInfo] [stateInfo] [reload THIS orientation]

monitor: atomPicked fileLoaded fileLoadError frameChanged
measurePending measureCompleted measurePicked scriptStarted
scriptEcho scriptStatus scriptError scriptMessage
scriptTerminated userAction viewerRefreshed newOrientation
all none

Decoded: new window