Hi Bob, I do the following steps:
1) I load 1-CHLOROBUTANE.mol
2) I open the console and enter this:
function loadCosmo(fname) {
print "reading " + fname
Var fdata = load(fname).split(" DATA")
Var atoms = fdata[2].lines[3][-2]
Var segments = fdata[3].lines[3][0]
Var n = atoms.length + segments.length
fdata = "" + n + "\ndata are from " + fname + "\n"
print "nAtoms = " + atoms.length + " nSegments = " + segments.length
for (Var i = 1; i <=atoms.length; i++) {
Var radius = (atoms[i])[52][63]
fdata += (atoms[i])[6][51] + " - " + radius + "\n"
}
for (Var i = 1; i <=segments.length; i++) {
Var sigma = (segments[i])[77][88]
fdata += "Xx " + (segments[i])[17][52] + sigma + "\n"
}
load inline @fdata
isosurface select {not _XX} ignore {_XX} solvent 1.2 map select
{_XX} ignore {not _XX} property partialcharge colorscheme "rwb"
delete _Xx
}
loadCosmo "1-CHLOROBUTANE.cos"
3) I obtain picture nº 1
4) I right click File>Save jvxl surface
5) I obtain nº 2
6) I reload 1-CHLOROBUTANE.mol, open the console and write: isosurface
"2.jvxl" colorscheme "rwb" and i get nº3.
<<attachment: 1.jpg>>
1-CHLOROBUTANE.mol
Description: Binary data
<<attachment: 3.jpg>>
2.jvxl
Description: Binary data
------------------------------------------------------------------------------ Free Software Download: Index, Search & Analyze Logs and other IT data in Real-Time with Splunk. Collect, index and harness all the fast moving IT data generated by your applications, servers and devices whether physical, virtual or in the cloud. Deliver compliance at lower cost and gain new business insights. http://p.sf.net/sfu/splunk-dev2dev
_______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
