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test-rotated-z180.xyz@ eaf08f

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Fix_FitPartialCharges

Last change on this file since eaf08f was 967b3c, checked in by Frederik Heber <heber@…>, 15 years ago

Changed regression testsuite structure of Molecules.

all numbered test cases now have meaningful names.
renamed token of AtomAction/RotateAroundOriginByAngleAction: rotate-origin -> rotate-around-origin.
renamed token of LinearInterpolationofTrajectoriesAction: linear-interpolate -> linear-interpolation-of-trajectories.
renamed token of RotateAroundSelfByAngleAction: rotate-self -> rotate-around-self.
renamed token of RotateToPrincipalAxisSystemAction: rotate-to-pas -> rotate-to-principal-axis-system.
renamed token of VerletIntegrationAction: verlet-integrate -> verlet-integration.
re-added test for periodic translation (was Molecules/7 but unused).
TESTFIX: Analysis/AngularDipoleCorrelation-DiscreteAngles due to renaming of rotate-around-self.

File size: 362 bytes

Line
1	11
2	Created by molecuilder on Fri Aug 6 15:40:35 2010
3	H -7.64281 -2.64592 2.28661
4	H -9.42281 -2.64589 2.28661
5	H -8.53283 -3.90457 1.39672
6	H -7.64284 -4.7879 3.53594
7	H -9.42284 -4.78788 3.53594
8	H -8.53283 -3.90451 5.67509
9	H -7.64281 -2.64589 4.78511
10	H -9.42281 -2.64586 4.78511
11	C -8.53282 -3.27521 2.28662
12	C -8.53283 -4.15859 3.53593
13	C -8.53282 -3.27517 4.78512

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