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water_missing.xyz

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Candidate_v1.6.1

Last change on this file was b9bfa6, checked in by Frederik Heber <heber@…>, 14 years ago

Changed regression testsuite structure of Selection/Atoms and ../Molecules.

all numbered test cases now have meaningful names.
(Un)Selection/Molecule action renames: by-formula and by-name have plural molecules (they can select multiple ones), by-id is singular.
renamed token of AtomAction/RotateAroundOriginByAngleAction: rotate-origin -> rotate-around-origin.
TESTFIX: Analysis/AngularDipoleCorrelation-Empty due to renaming of molecule_s_-by-formula
TESTFIX: Analysis/SurfaceCorrelation due to renaming of molecule_s_-by_formula

File size: 509 bytes

Line
1	21
2	Created by molecuilder for select-molecule-by-formula test
3	H 12.9199 0.432973 0.0722817
4	C 13.787 -0.229529 -0.00971563
5	H 13.7344 -0.953986 0.809795
6	C 15.085 0.559039 0.0510545
7	O 16.2322 -0.27319 -0.127612
8	H 15.1506 1.12002 0.994302
9	H 16.2474 -0.899874 0.615068
10	H 15.1316 1.28418 -0.764522
11	H 13.7263 -0.774863 -0.954059
12	C 10 11.396 0
13	C 11.209 10.698 0
14	C 11.209 9.302 0
15	C 10 8.604 0
16	C 8.791 9.302 0
17	C 8.791 10.698 0
18	H 10 12.479 0
19	H 12.147 11.24 0
20	H 12.147 8.76 0
21	H 10 7.521 0
22	H 7.853 8.76 0
23	H 7.853 11.24 0

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