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ethanol_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: 298 bytes

Line
1	15
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	C 10 11.396 0
7	C 11.209 10.698 0
8	C 11.209 9.302 0
9	C 10 8.604 0
10	C 8.791 9.302 0
11	C 8.791 10.698 0
12	H 10 12.479 0
13	H 12.147 11.24 0
14	H 12.147 8.76 0
15	H 10 7.521 0
16	H 7.853 8.76 0
17	H 7.853 11.24 0

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