G'day,
I'm trying to use JmolApplet v11.6.2 to render MOPAC graphical format
(MGF) data. However, the resolver interprets the data as FoldingXYZ
format. I'm using the loadInline applet parameter. Here's an example
using the data from http://openmopac.net/manual/graph.html:
<param name="loadInline"
value=" 4 MOPAC-Graphical data Version 2007.7.156W|
8 0.0000000 0.0000000 0.0000000 -0.4225|
6 1.2108153 0.0000000 0.0000000 0.2364|
1 1.7927832 0.9304938 0.0000000 0.0931|
1 1.7927832 -0.9304938 0.0000000 0.0931|
5.4217510 2.2709600 0.0000000|
2.0475580 1.7028410 0.0000000|
1.2686410 0.0000000 0.0000000|
1.2686410 0.0000000 0.0000000|
0.72990985D+00 0.34171335D+00-0.19374693D-15 0.54377670D-15
0.45669941D+00|
-0.33435297D+00-0.27755576D-15 0.13737285D-14 0.12267301D+00 0.12267301D+00|
0.45424800D+00-0.23179137D+00
0.31658703D-16-0.26435458D-14-0.60169277D+00|
-0.33466696D+00 0.66613381D-15-0.67319691D-14-0.36461990D+00-0.36461990D+00|
-0.24096393D-15-0.18185797D-16-0.50244609D+00 0.12998172D-13-0.33007180D-15|
-0.10049199D-15-0.68168942D+00 0.17933349D-13-0.37606346D+00 0.37606346D+00|
-0.43340632D+00 0.68895964D+00 0.37047188D-15-0.84851588D-13-0.43845362D-01|
-0.47440245D+00 0.41633363D-15-0.64902343D-13-0.23506752D+00-0.23506752D+00|
0.44516789D-13-0.72063092D-13-0.21470630D-13-0.81949389D+00
0.12158810D-13|
0.54042566D-13-0.15068204D-13-0.57308792D+00 0.23952170D-13
0.23876692D-13|
0.35735304D-15-0.34520997D-15 0.84565001D+00-0.22228335D-13
0.24980018D-15|
-0.34694470D-15-0.25935442D+00 0.62764233D-14-0.32985705D+00 0.32985705D+00|
0.16389881D-14-0.35679314D-14 0.15146189D-13 0.57308792D+00
0.13409761D-13|
0.10193538D-13-0.22014771D-13-0.81949389D+00-0.79041107D-14-0.86303860D-14|
0.11479452D+00 0.39476332D+00 0.44741771D-14
0.51532251D-14-0.65360634D+00|
0.87827921D-01-0.14821477D-13-0.16346726D-13 0.44501076D+00
0.44501076D+00|
-0.24468662D+00-0.44609560D+00-0.14069759D-13 0.35732089D-14 0.16364179D-01|
-0.73718023D+00 0.52423343D-13-0.11413266D-13 0.31418521D+00 0.31418521D+00|
0.20976276D-13 0.42237047D-13-0.18006664D+00
0.50732138D-14-0.16209256D-13|
0.57287508D-13 0.68413070D+00-0.18474934D-13-0.49977054D+00
0.49977054D+00|
0.10196267D+01|
0.40054833D-01 0.10920846D+01|
0.85750152D-15 0.11888902D-14 0.10190736D+01|
0.71659852D-15 0.12796171D-14 0.16599177D-14 0.10170846D+01|
-0.45740611D-01-0.17793295D+00-0.40404331D-14-0.49341528D-14 0.12185877D+01|
0.11293286D+00 0.19305307D+00-0.36900138D-14-0.44426269D-14
0.52644247D-01|
0.11269900D+01|
-0.72340703D-14-0.77045179D-14-0.12640479D+00-0.67769893D-14 0.58981014D-14|
-0.72147181D-15 0.12120691D+01|
-0.48273961D-14-0.59693754D-14-0.47569905D-14-0.10798284D+00 0.10678472D-13|
0.37625447D-14-0.31733256D-14 0.10170846D+01|
-0.14856782D-01-0.17687973D-01 0.24197372D-01 0.47201684D-15-0.26124232D+00|
-0.16391581D+00-0.30192832D+00-0.53944178D-14 0.12216511D+01|
-0.14856782D-01-0.17687973D-01-0.24197372D-01-0.33803516D-14-0.26124232D+00|
-0.16391581D+00 0.30192832D+00-0.19963219D-13-0.72366597D-01 0.12216511D+01|
-32.0037 2 1|
-23.5573 2 2|
-17.1753 2 3|
-15.1402 2 4|
-14.7591 2 5|
-10.2036 2 6|
0.0321 0 7|
4.0856 0 8|
4.4599 0 9|
4.7427 0 10|
Keywords: PM6 SYMMETRY GRAPHF|
">
The Java Console output is as follows:
The Resolver thinks FoldingXyz
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
1 model in this collection. Use getProperty "modelInfo" or getProperty
"auxiliaryInfo" to inspect them.
0' is not a recognized symbol
1' is not a recognized symbol
1' is not a recognized symbol
1' is not a recognized symbol
.' is not a recognized symbol
Is there any way to provide a hint to the applet that the data is of a
particular format?
Thanks,
Chris.
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