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Last change
on this file since 7bfc19 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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File size:
391 bytes
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| 1 | TESTS = 1_2-dimethoxyethane.test \
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| 2 | 1_2-dimethylbenzene.test \
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| 3 | 2-methylcyclohexanone.test \
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| 4 | benzene.test \
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| 5 | cholesterol.test \
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| 6 | cluster.test \
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| 7 | cycloheptane.test \
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| 8 | dimethyl_bromomalonate.test \
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| 9 | glucose.test \
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| 10 | heptan.test \
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| 11 | isoleucine.test \
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| 12 | neohexane.test \
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| 13 | N_N-dimethylacetamide.test \
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| 14 | proline.test \
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| 15 | putrescine.test \
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| 16 | round_cluster.test \
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| 17 | tartaric_acid.test
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| 18 | #NTorus16_8.test
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| 19 | #C16_0-Torus.test
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