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Last change
on this file since 91379c 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:
810 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="glucose", N=19, E=34, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
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| 4 | 9.5866 5 7.577 1
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| 5 | 8.4149 7.4116 8.4659 1
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| 6 | 10.7728 8.1356 6.0987 0
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| 7 | 5.8481 7.0147 7.2548 3
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| 8 | 6.9582 5.7712 5.5314 0
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| 9 | 13.2253 6.9022 6.7645 1
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| 10 | 5 7.2382 6.4246 1
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| 11 | 9.4732 5.8444 5.6948 2
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| 12 | 8.2899 7.8851 6.4588 2
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| 13 | 10.8863 7.2913 7.9809 1
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| 14 | 9.6484 5.3188 8.4878 0
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| 15 | 7.0832 5.2977 7.5386 1
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| 16 | 8.4415 6.6041 8.9973 0
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| 17 | 12.0695 5.2505 7.2169 2
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| 18 | 11.9664 5.8208 5.5339 0
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| 19 | 10.7111 7.8168 5.1879 1
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| 20 | 5.745 7.4139 8.253 1
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| 21 | 6.9316 6.5787 5 1
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| 22 | 13.9687 6.3319 6.5257 0
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| 23 |
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| 24 | 6 14 19
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| 25 | 6 10 14
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| 31 | 3 6 16
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| 33 | 10 11 13
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| 37 | 6 16 19
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| 38 | 3 9 16
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| 39 | 2 3 9
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