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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: 331 bytes

Rev	Line
[31db5b]	1	11
	2	Created by molecuilder on Fri Aug 6 15:40:35 2010
	3	H 7.28356 4.4665 2.64589
	4	H 7.28356 4.4665 4.42589
	5	H 6.39365 3.20785 3.53589
	6	H 8.53286 2.3245 2.64589
	7	H 8.53286 2.3245 4.42589
	8	H 10.672 3.20785 3.53589
	9	H 9.78206 4.4665 2.64589
	10	H 9.78206 4.4665 4.42589
	11	C 7.28356 3.8372 3.53589
	12	C 8.53286 2.9538 3.53589
	13	C 9.78206 3.8372 3.53589

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