Candidate_v1.6.1
|
Last change
on this file was 7daf73, checked in by Frederik Heber <heber@…>, 9 years ago |
|
LinkedCell's LinkedList is now a vector and no longer a set.
- this was causing conflicts in tests as the order of the atoms/TesselPoints
in the LinkedList returned by getAllNeighbors() would depend on the order in
memory and not on the geometrical ordering or on the ids.
- TESTFIX: needed to replace use of insert() in (unit)tests by push_back. But all
in all only Molecules Removal regression test's pdb file is affected.
|
-
Property mode
set to
100644
|
|
File size:
2.9 KB
|
| Line | |
|---|
| 1 | REMARK created by molecuilder on Mon Feb 8 16:15:23 2016, time step 0
|
|---|
| 2 | ATOM 1 O01 0non 01 1.590 2.000 6.000 0.00 0.00 O 0
|
|---|
| 3 | ATOM 2 H01 0non 01 2.205 2.000 6.774 0.00 0.00 H 0
|
|---|
| 4 | ATOM 3 H02 0non 01 2.205 2.000 5.226 0.00 0.00 H 0
|
|---|
| 5 | ATOM 4 O01 0non 02 1.590 6.000 6.000 0.00 0.00 O 0
|
|---|
| 6 | ATOM 5 H01 0non 02 2.205 6.000 6.774 0.00 0.00 H 0
|
|---|
| 7 | ATOM 6 H02 0non 02 2.205 6.000 5.226 0.00 0.00 H 0
|
|---|
| 8 | ATOM 7 O01 0non 03 5.590 2.000 2.000 0.00 0.00 O 0
|
|---|
| 9 | ATOM 8 H01 0non 03 6.205 2.000 2.774 0.00 0.00 H 0
|
|---|
| 10 | ATOM 9 H02 0non 03 6.205 2.000 1.226 0.00 0.00 H 0
|
|---|
| 11 | ATOM 10 O01 0non 04 5.590 2.000 6.000 0.00 0.00 O 0
|
|---|
| 12 | ATOM 11 H01 0non 04 6.205 2.000 6.774 0.00 0.00 H 0
|
|---|
| 13 | ATOM 12 H02 0non 04 6.205 2.000 5.226 0.00 0.00 H 0
|
|---|
| 14 | ATOM 13 O01 0non 05 5.590 6.000 2.000 0.00 0.00 O 0
|
|---|
| 15 | ATOM 14 H01 0non 05 6.205 6.000 2.774 0.00 0.00 H 0
|
|---|
| 16 | ATOM 15 H02 0non 05 6.205 6.000 1.226 0.00 0.00 H 0
|
|---|
| 17 | ATOM 16 O01 0non 06 5.590 6.000 6.000 0.00 0.00 O 0
|
|---|
| 18 | ATOM 17 H01 0non 06 6.205 6.000 6.774 0.00 0.00 H 0
|
|---|
| 19 | ATOM 18 H02 0non 06 6.205 6.000 5.226 0.00 0.00 H 0
|
|---|
| 20 | CONECT 1 3 2
|
|---|
| 21 | CONECT 2 1
|
|---|
| 22 | CONECT 3 1
|
|---|
| 23 | CONECT 4 6 5
|
|---|
| 24 | CONECT 5 4
|
|---|
| 25 | CONECT 6 4
|
|---|
| 26 | CONECT 7 9 8
|
|---|
| 27 | CONECT 8 7
|
|---|
| 28 | CONECT 9 7
|
|---|
| 29 | CONECT 10 12 11
|
|---|
| 30 | CONECT 11 10
|
|---|
| 31 | CONECT 12 10
|
|---|
| 32 | CONECT 13 15 14
|
|---|
| 33 | CONECT 14 13
|
|---|
| 34 | CONECT 15 13
|
|---|
| 35 | CONECT 16 18 17
|
|---|
| 36 | CONECT 17 16
|
|---|
| 37 | CONECT 18 16
|
|---|
| 38 | END
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
