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benzene_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: 372 bytes

Line
1	12
2	Created by molecuilder for select-molecule-by-formula test
3	O 5 0 1.9329
4	H 5.7586 0 2.4371
5	H 5.7586 0 1.4286
6	H 12.9199 0.432973 0.0722817
7	C 13.787 -0.229529 -0.00971563
8	H 13.7344 -0.953986 0.809795
9	C 15.085 0.559039 0.0510545
10	O 16.2322 -0.27319 -0.127612
11	H 15.1506 1.12002 0.994302
12	H 16.2474 -0.899874 0.615068
13	H 15.1316 1.28418 -0.764522
14	H 13.7263 -0.774863 -0.954059

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