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Last change
on this file since 7d1633 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="heptan", N=16, E=28, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
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| 4 | 9.6377 5 6.78 0
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| 5 | 9.6377 5 5 0
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| 6 | 8.3885 7.142 6.78 0
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| 7 | 8.3885 7.142 5 0
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| 8 | 10.8869 7.142 5 0
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| 9 | 10.8869 7.142 6.78 0
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| 10 | 7.1392 5 5 0
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| 11 | 7.1392 5 6.78 0
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| 12 | 12.1362 5 6.78 0
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| 13 | 12.1362 5 5 0
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| 14 | 5 5.8833 5.89 0
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| 15 | 5.89 7.142 6.78 0
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| 16 | 5.89 7.142 5 0
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| 17 | 14.2754 5.8833 5.89 0
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| 18 | 13.3854 7.142 5 0
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| 19 | 13.3854 7.142 6.78 0
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