|
Last change
on this file since f07455 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:
602 bytes
|
| Line | |
|---|
| 1 | TITLE = "3D CONVEX SHELL"
|
|---|
| 2 | VARIABLES = "X" "Y" "Z" "U"
|
|---|
| 3 | ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
|
|---|
| 4 | 7.1525 6.2503 8.0589 1
|
|---|
| 5 | 7.1525 8.0303 8.0578 1
|
|---|
| 6 | 9.2453 8.3877 5 0
|
|---|
| 7 | 7.4655 8.3878 5.0272 0
|
|---|
| 8 | 8.3746 9.2785 6.2715 0
|
|---|
| 9 | 9.6507 8.0303 8.0197 0
|
|---|
| 10 | 9.6507 6.2503 8.0207 0
|
|---|
| 11 | 10.5213 7.1395 6.7481 0
|
|---|
| 12 | 7.4655 5.8893 5.0286 0
|
|---|
| 13 | 9.2453 5.8893 5.0015 0
|
|---|
| 14 | 8.3746 5 6.2741 0
|
|---|
| 15 | 5.8707 6.2491 5.9362 1
|
|---|
| 16 | 5 7.1398 7.2078 0
|
|---|
| 17 | 5.8707 8.029 5.9352 1
|
|---|
| 18 |
|
|---|
| 19 | 6 7 8
|
|---|
| 20 | 1 6 7
|
|---|
| 21 | 7 8 10
|
|---|
| 22 | 1 2 6
|
|---|
| 23 | 1 7 11
|
|---|
| 24 | 7 10 11
|
|---|
| 25 | 3 8 10
|
|---|
| 26 | 1 2 13
|
|---|
| 27 | 2 5 6
|
|---|
| 28 | 1 11 12
|
|---|
| 29 | 9 10 11
|
|---|
| 30 | 3 6 8
|
|---|
| 31 | 3 9 10
|
|---|
| 32 | 1 12 13
|
|---|
| 33 | 2 13 14
|
|---|
| 34 | 2 5 14
|
|---|
| 35 | 3 5 6
|
|---|
| 36 | 9 11 12
|
|---|
| 37 | 3 4 9
|
|---|
| 38 | 12 13 14
|
|---|
| 39 | 4 5 14
|
|---|
| 40 | 3 4 5
|
|---|
| 41 | 9 12 14
|
|---|
| 42 | 4 9 14
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
