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Last change
on this file since 1a3354 was cc9225, checked in by Frederik Heber <heber@…>, 16 years ago |
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Fixes and naming of final Tecplot output file is now molecule name.
- FIXES to builder.cpp:
- case 'p' would not dissect the molecule into connected subgraphs
- if done so, the BondGraph was not yet initialised
- if done so, we need to check whether BondGraphFileName has been set
- BondGraphFileName.empty() could not be used as a check, as was set to "" instead of "\n"
- if (finally) done so, we have to remove the empty molecule that we parsed in
- ... and then pick the newly added molecule for mol to point at
- SaveConfig() did not set the merged molecule name correctly.
- if empty config is given, the empty molecule now receives the ConfigFileName as name
- FIXES to config.cpp
- Load() did not set the name of the molecule
- changes to tesselationhelper.cpp and tesselation.cpp
- changes to PointCloud and molecule
- new virtual function PointCloud::GetName() returns "unknown"
- new function molecule::GetName() returns pointer to name of molecule
- IsEmpty() and IsEnd() now return true by default
- all .dat files in the "Tesselations" tests were changed accordingly (i.e. have now the name in the second line)
- benzene was added as a new test for an absolutely flat molecule. So far, it fails horribly.
- 13 of 17 tests run fine
Signed-off-by: Frederik Heber <heber@…>
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File size:
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| 1 | TITLE = "3D CONVEX SHELL"
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| 2 | VARIABLES = "X" "Y" "Z" "U"
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| 3 | ZONE T="isoleucine", N=17, E=30, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
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| 4 | 10.8909 7.216 6.6663 5
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| 5 | 9.4763 5.271 6.3191 1
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| 6 | 11.3575 6.6774 7.6421 1
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| 7 | 11.523 8.2614 6.1101 1
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| 8 | 9.5952 6.9017 5 2
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| 9 | 8.5137 8.5149 6.5416 3
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| 10 | 9.4847 5.1453 7.3202 0
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| 11 | 8.5581 5 6.0005 0
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| 12 | 7.1069 7.1222 5.0484 1
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| 13 | 7.0198 5.8637 6.3042 2
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| 14 | 9.3625 7.5438 8.6595 1
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| 15 | 7.5898 7.7009 8.6939 1
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| 16 | 8.337 6.11 8.4129 0
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| 17 | 12.3517 8.5835 6.4903 1
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| 18 | 5.9384 7.477 7.8458 1
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| 19 | 6.0254 8.7354 6.59 0
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| 20 | 5 7.3015 6.3435 0
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