source: tests/regression/Molecules/Remove/post/water_box.pdb@ 91c409

Candidate_v1.7.0 stable
Last change on this file since 91c409 was 7daf73, checked in by Frederik Heber <heber@…>, 10 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: 3.9 KB
Line 
1REMARK created by molecuilder on Mon Feb 8 16:15:26 2016, time step 0
2ATOM 1 O01 0non 01 1.590 2.000 2.000 0.00 0.00 O 0
3ATOM 2 H01 0non 01 2.205 2.000 2.774 0.00 0.00 H 0
4ATOM 3 H02 0non 01 2.205 2.000 1.226 0.00 0.00 H 0
5ATOM 4 O01 0non 02 1.590 2.000 6.000 0.00 0.00 O 0
6ATOM 5 H01 0non 02 2.205 2.000 6.774 0.00 0.00 H 0
7ATOM 6 H02 0non 02 2.205 2.000 5.226 0.00 0.00 H 0
8ATOM 7 O01 0non 03 1.590 6.000 2.000 0.00 0.00 O 0
9ATOM 8 H01 0non 03 2.205 6.000 2.774 0.00 0.00 H 0
10ATOM 9 H02 0non 03 2.205 6.000 1.226 0.00 0.00 H 0
11ATOM 10 O01 0non 04 1.590 6.000 6.000 0.00 0.00 O 0
12ATOM 11 H01 0non 04 2.205 6.000 6.774 0.00 0.00 H 0
13ATOM 12 H02 0non 04 2.205 6.000 5.226 0.00 0.00 H 0
14ATOM 13 O01 0non 05 5.590 2.000 2.000 0.00 0.00 O 0
15ATOM 14 H01 0non 05 6.205 2.000 2.774 0.00 0.00 H 0
16ATOM 15 H02 0non 05 6.205 2.000 1.226 0.00 0.00 H 0
17ATOM 16 O01 0non 06 5.590 2.000 6.000 0.00 0.00 O 0
18ATOM 17 H01 0non 06 6.205 2.000 6.774 0.00 0.00 H 0
19ATOM 18 H02 0non 06 6.205 2.000 5.226 0.00 0.00 H 0
20ATOM 19 O01 0non 07 5.590 6.000 2.000 0.00 0.00 O 0
21ATOM 20 H01 0non 07 6.205 6.000 2.774 0.00 0.00 H 0
22ATOM 21 H02 0non 07 6.205 6.000 1.226 0.00 0.00 H 0
23ATOM 22 O01 0non 08 5.590 6.000 6.000 0.00 0.00 O 0
24ATOM 23 H01 0non 08 6.205 6.000 6.774 0.00 0.00 H 0
25ATOM 24 H02 0non 08 6.205 6.000 5.226 0.00 0.00 H 0
26CONECT 1 2 3
27CONECT 2 1
28CONECT 3 1
29CONECT 4 6 5
30CONECT 5 4
31CONECT 6 4
32CONECT 7 8 9
33CONECT 8 7
34CONECT 9 7
35CONECT 10 12 11
36CONECT 11 10
37CONECT 12 10
38CONECT 13 15 14
39CONECT 14 13
40CONECT 15 13
41CONECT 16 18 17
42CONECT 17 16
43CONECT 18 16
44CONECT 19 21 20
45CONECT 20 19
46CONECT 21 19
47CONECT 22 24 23
48CONECT 23 22
49CONECT 24 22
50END
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