|
Last change
on this file since 49d3e1e was cc9225, checked in by Frederik Heber <heber@…>, 16 years ago |
|
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@…>
|
-
Property mode
set to
100644
|
|
File size:
621 bytes
|
| Line | |
|---|
| 1 | TITLE = "3D CONVEX SHELL"
|
|---|
| 2 | VARIABLES = "X" "Y" "Z" "U"
|
|---|
| 3 | ZONE T="1_2-dimethylbenzene", N=14, E=25, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | 8.3296 6.7712 6.0321 3
|
|---|
| 5 | 8.3296 8.1534 6.0305 3
|
|---|
| 6 | 7.1323 6.08 6.0284 2
|
|---|
| 7 | 7.1323 8.8447 6.0305 3
|
|---|
| 8 | 5.9354 6.771 6.0288 0
|
|---|
| 9 | 5.9354 8.1536 6.0325 1
|
|---|
| 10 | 9.9504 5.8373 7.0592 2
|
|---|
| 11 | 9.5039 5.0647 5.519 1
|
|---|
| 12 | 10.3939 6.6062 5.5164 0
|
|---|
| 13 | 7.1323 5 6.0248 0
|
|---|
| 14 | 9.9483 9.0873 5 2
|
|---|
| 15 | 9.505 9.8599 6.5411 1
|
|---|
| 16 | 10.3949 8.3184 6.542 0
|
|---|
| 17 | 7.1323 9.9247 6.0292 0
|
|---|
| 18 |
|
|---|
| 19 | 9 11 13
|
|---|
| 20 | 8 9 11
|
|---|
| 21 | 11 12 13
|
|---|
| 22 | 7 8 9
|
|---|
| 23 | 1 8 11
|
|---|
| 24 | 11 12 14
|
|---|
| 25 | 7 12 13
|
|---|
| 26 | 7 8 10
|
|---|
| 27 | 7 9 13
|
|---|
| 28 | 1 3 8
|
|---|
| 29 | 1 3 11
|
|---|
| 30 | 4 11 14
|
|---|
| 31 | 4 12 14
|
|---|
| 32 | 2 7 12
|
|---|
| 33 | 3 7 10
|
|---|
| 34 | 3 8 10
|
|---|
| 35 | 3 5 11
|
|---|
| 36 | 4 6 11
|
|---|
| 37 | 2 4 12
|
|---|
| 38 | 2 4 7
|
|---|
| 39 | 3 5 7
|
|---|
| 40 | 5 6 11
|
|---|
| 41 | 4 6 14
|
|---|
| 42 | 4 6 7
|
|---|
| 43 | 5 6 7
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
