source: tests/regression/Molecules/Remove/post/id0_2_missing.pdb@ 6829d2

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Last change on this file since 6829d2 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 
1REMARK created by molecuilder on Mon Feb 8 16:15:23 2016, time step 0
2ATOM 1 O01 0non 01 1.590 2.000 6.000 0.00 0.00 O 0
3ATOM 2 H01 0non 01 2.205 2.000 6.774 0.00 0.00 H 0
4ATOM 3 H02 0non 01 2.205 2.000 5.226 0.00 0.00 H 0
5ATOM 4 O01 0non 02 1.590 6.000 6.000 0.00 0.00 O 0
6ATOM 5 H01 0non 02 2.205 6.000 6.774 0.00 0.00 H 0
7ATOM 6 H02 0non 02 2.205 6.000 5.226 0.00 0.00 H 0
8ATOM 7 O01 0non 03 5.590 2.000 2.000 0.00 0.00 O 0
9ATOM 8 H01 0non 03 6.205 2.000 2.774 0.00 0.00 H 0
10ATOM 9 H02 0non 03 6.205 2.000 1.226 0.00 0.00 H 0
11ATOM 10 O01 0non 04 5.590 2.000 6.000 0.00 0.00 O 0
12ATOM 11 H01 0non 04 6.205 2.000 6.774 0.00 0.00 H 0
13ATOM 12 H02 0non 04 6.205 2.000 5.226 0.00 0.00 H 0
14ATOM 13 O01 0non 05 5.590 6.000 2.000 0.00 0.00 O 0
15ATOM 14 H01 0non 05 6.205 6.000 2.774 0.00 0.00 H 0
16ATOM 15 H02 0non 05 6.205 6.000 1.226 0.00 0.00 H 0
17ATOM 16 O01 0non 06 5.590 6.000 6.000 0.00 0.00 O 0
18ATOM 17 H01 0non 06 6.205 6.000 6.774 0.00 0.00 H 0
19ATOM 18 H02 0non 06 6.205 6.000 5.226 0.00 0.00 H 0
20CONECT 1 3 2
21CONECT 2 1
22CONECT 3 1
23CONECT 4 6 5
24CONECT 5 4
25CONECT 6 4
26CONECT 7 9 8
27CONECT 8 7
28CONECT 9 7
29CONECT 10 12 11
30CONECT 11 10
31CONECT 12 10
32CONECT 13 15 14
33CONECT 14 13
34CONECT 15 13
35CONECT 16 18 17
36CONECT 17 16
37CONECT 18 16
38END
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