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Last change
on this file since cc9225 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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Property mode
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100644
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File size:
535 bytes
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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="dimethyl_bromomalonate", N=12, E=20, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
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| 4 | 8.1538 5 6.6665 1
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| 5 | 6.8226 7.583 6.9158 4
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| 6 | 8.3215 8.9565 6.0497 1
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| 7 | 11.4075 7.0268 6.1418 3
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| 8 | 10.2442 7.0102 8.0205 2
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| 9 | 9.1667 6.6366 5 1
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| 10 | 5.6524 9.1737 6.2435 1
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| 11 | 5 8.2898 7.644 0
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| 12 | 6.3807 9.3936 7.8527 1
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| 13 | 12.5832 8.1832 7.4193 1
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| 14 | 12.822 6.4244 7.5516 1
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| 15 | 13.4745 7.3082 6.1511 0
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