Quelltext der Seite Cyanopyridin PBEDZP IR schwingungen-jmolpage

'''rechte Maustaste/Modell ...''' zur Auswahl der anzuzeigenden Schwingung

<jmol>
  <jmolApplet>
    <script>

# Jmol state version 11.8.7  2009-08-11 23:55;

function _setWindowState() {
# height 397;
# width 477;
  stateVersion = 1108007;
  backgroundColor = "[x000000]";
  axis1Color = "[xff0000]";
  axis2Color = "[x008000]";
  axis3Color = "[x0000ff]";
  ambientPercent = 45;
  diffusePercent = 84;
  specular = true;
  specularPercent = 22;
  specularPower = 40;
  specularExponent = 6;
  statusReporting  = true;
}

function _setFileState() {

  set allowEmbeddedScripts false;
  set autoBond true;
  set appendNew true;
  set appletProxy "";
  set applySymmetryToBonds false;
  set bondRadiusMilliAngstroms 150;
  set bondTolerance 0.45;
  set defaultLattice {0.0 0.0 0.0};
  set defaultLoadScript "";
  set defaultVDW Jmol;
  set forceAutoBond false;
  set loadFormat "http://www.rcsb.org/pdb/files/%FILE.pdb";
  set minBondDistance 0.4;
  set pdbSequential false;
  set pdbGetHeader false;
  set percentVdwAtom 20;
  set smartAromatic true;
}

function _setVariableState() {

   set defaultanglelabel "%VALUE %UNITS";
   set defaultcolorscheme "Jmol";
   set defaultdistancelabel "%VALUE %UNITS";
   set defaultdrawarrowscale 0.5;
   set defaultlattice "{0 0 0}";
   set defaultloadscript "";
   set defaulttorsionlabel "%VALUE %UNITS";
   set defaulttranslucent 0.5;
   set defaultvdw "Jmol";
  set allowembeddedscripts true;
  set allowkeystrokes false;
  set allowrotateselected false;
  set appletproxy "";
  set applysymmetrytobonds false;
  set atompicking true;
  set atomtypes "";
  set autobond true;
  set autofps false;
  set autoloadorientation false;
  set axes window;
  set axesmode 0;
  set axesscale 2.0;
  set bondmodeor false;
  set bondpicking false;
  set bondradiusmilliangstroms 150;
  set bondtolerance 0.45;
  set cartoonrockets false;
  set chaincasesensitive false;
  set dataseparator "~~~";
  set delaymaximumms 0;
  set dipolescale 1.0;
  set disablepopupmenu false;
  set displaycellparameters true;
  set dotdensity 3;
  set dotsselectedonly false;
  set dotsurface true;
  set dragselected false;
  set drawhover false;
  set drawpicking false;
  set dynamicmeasurements false;
  set ellipsoidarcs false;
  set ellipsoidaxes false;
  set ellipsoidaxisdiameter 0.02;
  set ellipsoidball true;
  set ellipsoiddotcount 200;
  set ellipsoiddots false;
  set ellipsoidfill false;
  set fontcaching true;
  set forceautobond false;
  set greyscalerendering false;
  set hbondsangleminimum 90.0;
  set hbondsbackbone false;
  set hbondsdistancemaximum 3.25;
  set hbondssolid false;
  set helixstep 1;
  set helppath "http://chemapps.stolaf.edu/jmol/docs/index.htm";
  set hermitelevel 0;
  set hidenameinpopup false;
  set hidenavigationpoint false;
  set highresolution false;
  set historylevel 0;
  set hoverdelay 0.5;
  set imagestate true;
  set isosurfacepropertysmoothing true;
  set justifymeasurements false;
  set loadatomdatatolerance 0.01;
  set loadformat "http://www.rcsb.org/pdb/files/%FILE.pdb";
  set measureallmodels false;
  set measurementlabels true;
  set messagestylechime false;
  set minbonddistance 0.4;
  set navigatesurface false;
  set navigationperiodic false;
  set navigationspeed 5.0;
  set pdbgetheader false;
  set pdbsequential false;
  set percentvdwatom 20;
  set pickingspinrate 10;
  set picklabel "";
  set pointgroupdistancetolerance 0.2;
  set pointgrouplineartolerance 8.0;
  set propertyatomnumbercolumncount 0;
  set propertyatomnumberfield 0;
  set propertycolorscheme "roygb";
  set propertydatacolumncount 0;
  set propertydatafield 0;
  set quaternionframe "p";
  set rangeselected false;
  set ribbonaspectratio 16;
  set ribbonborder false;
  set rocketbarrels false;
  set selectallmodels true;
  set selecthetero true;
  set selecthydrogen true;
  set sheetsmoothing 1.0;
  set showhiddenselectionhalos false;
  set showhydrogens true;
  set showkeystrokes true;
  set showmeasurements true;
  set showmultiplebonds true;
  set shownavigationpointalways false;
  set smartaromatic true;
  set solventprobe false;
  set solventproberadius 1.2;
  set ssbondsbackbone false;
  set stereodegrees -5;
  set strandcountformeshribbon 7;
  set strandcountforstrands 5;
  set testflag1 false;
  set testflag2 false;
  set testflag3 false;
  set testflag4 false;
  set tracealpha true;
  set useminimizationthread true;
  set usenumberlocalization true;
  set vectorscale 3.0;
  set vibrationperiod 0.5;
  set vibrationscale 0.5;
  set wireframerotation false;
  set zoomlarge true;
  set zshade false;

#user-defined variables; 
# --no global user variables defined--;

# label defaults;
  select none;
  color label none;
  background label none;
  set labelOffset 4 4;
  set labelAlignment left;
  set labelPointer off;
  font label 13.0 SansSerif Plain;

}

function _setModelState() {

  select ({0:443});
  Spacefill 0.0;
  select BONDS ({0:443});
  wireframe 0.04;

  measures delete;
  select *; set measures nanometers;
  font measures 15.0 SansSerif Plain;
  select measures ({null});
  select ({0:443});
  Vectors 0.1;

  boundBox off;

  frank off;
  font frank 16.0 SansSerif Bold;
  frame 1.1; moveto -1.0 { 999 -38 39 93.56} 100.0 0.1 0.13 {0.0 0.0 -0.4679321} 4.564531 {0.0 0.0 0.0} 0.01721652 6.1161685 0.0;
  frame 1.2; moveto -1.0 { 999 -38 39 93.56} 100.0 0.1 0.13 {0.0 0.0 -0.4679321} 4.564531 {0.0 0.0 0.0} 0.01721652 6.1161685 0.0;
  set fontScaling false;

}

function _setFrameState() {
# frame state;
# modelCount 37;
# first 1.1;
# last 1.37;
  frame RANGE 1.1 1.37;
  animation DIRECTION +1;
  animation FPS 10;
  animation MODE ONCE 0.0 0.0;
  frame 1.33;
  animation OFF;
}

function _setPerspectiveState() {
  set perspectiveModel 11;
  set scaleAngstromsPerInch 0.0;
  set perspectiveDepth true;
  set visualRange 5.0;
  set cameraDepth 3.0;
  boundbox corners {-2.175661 0.0 -3.1824632} {2.175661 0.0 2.2465987} # volume = 0.0;
  center {0.0 0.0 -0.4679321};
  moveto 0.0 { 999 -38 39 93.56} 86.96 0.1 0.13 {0.0 0.0 -0.4679321} 4.564531 {0.0 0.0 0.0} 0.014974087 5.3190217 0.0;;
  slab 100;depth 0;
  set spinX 0; set spinY 30; set spinZ 0; set spinFps 30;  set navX 0; set navY 0; set navZ 0; set navFps 10;
  vibration ON;
}

function _setSelectionState() {
  select ({0:443});
  set hideNotSelected false;
}

function _setState() {
  initialize;
  set refreshing false;
  _setWindowState;
  _setFileState;
  _setVariableState;
  _setModelState;
  _setFrameState;
  _setPerspectiveState;
  _setSelectionState;
  set refreshing true;
  set antialiasDisplay false;
  set antialiasTranslucent true;
  set antialiasImages true;
}

_setState;
    </script>
    <uploadedFileContents>PBE-DZP_Cyanopyridin_IR.pseudo.log</uploadedFileContents>
  </jmolApplet>
</jmol>
CN-Streckschwingung bei 2267 cm-1