Hi all,
I started working with loading multiple files simultaneously in Jmol.
The reason is mainly to be able to switch very fast between different
structures and not to display them simultaneously.
For selections the setting 'set selectAllModels FALSE' will be able to
help to prevent unwanted selections in other loaded structures while
working with one of them (after the bug there is removed, see other thread).
But I ran into a problem with the 'display/hide' commands because they
always act on all loaded structures and I couldn't find a way to prevent
this.
Q: Is there a simple way to prevent this?
If not, it would be very helpful if an option similar to 'set
selectAllModels FALSE' would be avilable.
I tried to build replacement functions for 'display' and 'hide' (see
below) but one problem there is that 'display BONDS' always acts on all
bonds in all structures and I couldn't find a way to prevent this.
Another problem is that I havn't understood the syntax of 'display
[{default: ...}]' from the scripting documentation so that I couldn't
even try to mimic it yet.
And a disadvantage is that I would always have to monitor the
'display/hide' commands in future versions for any changes like
additional keywords and check if my replacements still work as expected
or if they must be expanded.
----- 'display' command substitution ----------------
function getFileNumberList(atomBitset) {
if (atomBitset.type != "bitset") {
atomBitset = {visible};
}
var fileNumberInfo = atomBitset.file.all.count();
var fileNumberList = [];
if (fileNumberInfo.type == "array") {
for (var i from [1, fileNumberInfo.size]) {
var fileNumber = fileNumberInfo[i].[1];
fileNumberList.push(fileNumber);
}
}
return fileNumberList;
}
function display(keyword, atomExpression) {
var oneParameter = false;
if (atomExpression == "") { # only one parameter?
atomExpression = keyword;
oneParameter = true;
}
var atomExpressionUpperCase = ("" + atomExpression) % 9999; #
convert to upper case
if (atomExpressionUpperCase == "ADD" || atomExpressionUpperCase ==
"REMOVE") {
print "ERROR: no atom expression provided in call of 'display'
command or keyword '" + atomExpressionUpperCase + "' provided as second
parameter instead of first";
} else if (atomExpressionUpperCase == "BONDS") {
display BONDS;
} else {
if (oneParameter == false) {
var keywordUpperCase = ("" + keyword) % 9999; # convert to upper
case
if (keywordUpperCase == "ADD" || kewordUpperCase == "REMOVE") {
atomExpression = keywordUpperCase + " " + atomExpression;
display @atomExpression;
} else if (keywordUpperCase == "BONDS") {
print "ERROR: no atom expression allowed for keyword 'BONDS' in
command 'display'";
}
} else {
var fileNumberList = getFileNumberList;
atomExpression = "(displayed and file!=fileNumberList) or " +
atomExpression;
display @atomExpression;
}
}
}
-----------------------------------------------------
Regards,
Rolf
--
Rolf Huehne
Postdoc
Leibniz Institute on Aging - Fritz Lipmann Institute (FLI)
Beutenbergstrasse 11
07745 Jena, Germany
Phone: +49 3641 65 6205
Fax: +49 3641 65 6210
E-Mail: rhue...@leibniz-fli.de
Website: http://www.leibniz-fli.de
Scientific Director: Prof. Dr. K. Lenhard Rudolph
Head of Administration: Dr. Daniele Barthel
Chairman of Board of Trustees: Burkhard Zinner
VAT No: DE 153 925 464
Register of Associations: No. 230296, Amtsgericht Jena
Tax Number: 162/141/08228
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