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Last change
on this file since 70e11d 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
set to
100644
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File size:
1.8 KB
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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="cholesterol", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
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| 4 | 19.4519 9.7871 8.0824 1
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| 5 | 12.9054 5.0485 9.284 1
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| 6 | 13.0326 5.0782 7.5089 3
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| 7 | 14.0427 6.1653 8.4918 4
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| 8 | 10.5908 5.1013 8.4972 2
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| 9 | 11.3559 8.4775 9.4786 3
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| 10 | 11.8277 7.0719 10.4739 1
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| 11 | 14.3069 7.2286 7.1261 4
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| 12 | 11.5412 7.3181 5.0762 2
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| 13 | 12.5659 6.0136 5.7602 1
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| 14 | 9.6557 7.1059 9.7153 2
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| 15 | 10.4863 5 6.1988 0
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| 16 | 9.6183 6.5619 6.1938 1
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| 17 | 13.5795 8.855 10.503 3
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| 18 | 14.1767 7.3442 9.7916 2
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| 19 | 13.2713 9.8535 8.3204 3
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| 20 | 13.8816 8.3823 5 2
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| 21 | 13.1478 9.7624 5.8484 3
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| 22 | 9.3408 8.1724 6.8729 3
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| 23 | 7.3633 6.8086 8.9297 1
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| 24 | 7.9417 6.2044 7.3585 2
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| 25 | 8.2057 5.2436 8.8335 0
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| 26 | 15.7352 9.9982 5.1256 1
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| 27 | 8.4537 9.3077 9.5638 3
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| 28 | 15.3573 10.1541 10.4713 0
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| 29 | 16.4579 10.9701 9.3349 0
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| 30 | 14.7032 11.2503 9.2308 2
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| 31 | 16.2048 8.2172 10.1006 2
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| 32 | 15.7449 7.2346 8.6921 4
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| 33 | 9.244 11.0354 7.9704 5
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| 34 | 8.1672 10.3727 6.7177 3
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| 35 | 17.8035 10.1312 6.2165 0
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| 36 | 17.2305 11.4439 7.2835 0
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| 37 | 18.2902 7.7734 9.165 0
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| 38 | 17.6654 7.7898 7.5028 4
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| 39 | 7.2801 11.5079 9.4086 0
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| 40 | 17.8169 10.2833 9.2438 2
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| 41 | 6.3048 13.3192 8.0242 0
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| 42 | 8.0704 13.2356 7.8152 1
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| 43 | 6.9936 12.5729 6.5625 0
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| 44 | 5.8361 9.6688 8.5834 2
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| 45 | 5 11.2362 8.4728 0
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| 46 | 5.6888 10.4899 7.0111 1
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| 47 | 19.6833 10.7212 7.9874 0
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| 48 |
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| 49 | 1 32 44
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| 50 | 1 32 35
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| 51 | 32 33 44
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| 57 | 29 34 35
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| 59 | 18 23 33
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| 60 | 26 27 33
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| 61 | 26 37 44
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| 62 | 1 37 44
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| 63 | 28 34 37
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| 64 | 28 29 34
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| 65 | 4 29 35
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| 66 | 17 18 23
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| 67 | 8 17 35
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| 68 | 18 27 33
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| 69 | 25 26 27
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| 70 | 25 26 37
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| 71 | 25 28 37
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| 72 | 15 28 29
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| 73 | 2 4 29
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| 74 | 3 4 35
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| 75 | 9 17 18
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| 77 | 3 8 35
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| 78 | 16 18 27
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| 79 | 14 25 27
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| 80 | 14 25 28
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| 82 | 2 15 29
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| 83 | 2 3 4
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| 84 | 9 10 17
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| 85 | 9 18 31
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| 86 | 3 8 10
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| 87 | 16 18 30
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| 88 | 16 27 30
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| 89 | 14 27 30
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| 90 | 7 14 15
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| 92 | 2 3 5
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| 93 | 9 10 12
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| 94 | 9 19 31
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| 97 | 6 14 30
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| 100 | 3 5 12
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| 101 | 9 12 13
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| 102 | 9 13 19
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| 103 | 13 19 31
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| 104 | 30 31 39
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| 105 | 6 24 30
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| 106 | 6 7 24
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| 107 | 5 7 11
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| 108 | 5 12 22
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| 109 | 12 13 21
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| 110 | 13 21 31
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| 111 | 27 30 39
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| 113 | 24 30 36
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| 114 | 7 11 24
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| 116 | 12 21 22
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| 117 | 21 31 43
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| 132 | 11 20 24
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| 133 | 11 20 22
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| 134 | 20 21 22
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