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testsuite-molecules-rotate-around-origin.at@ fcac72

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Last change on this file since fcac72 was 967b3c, checked in by Frederik Heber <heber@…>, 14 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.

Property mode set to 100644

File size: 1.9 KB

Rev	Line
[967b3c]	1	### Rotate around origin
	2
	3	AT_SETUP([Molecules - Rotate around origin])
	4	AT_KEYWORDS([Molecules])
	5	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz .], 0)
	6	AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --rotate-around-origin 90. --position "0,0,1"], 0, [stdout], [stderr])
	7	AT_CHECK([diff -I '.Created by molecuilder.' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
	8	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz .], 0)
	9	AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --rotate-around-origin 180. --position "0,0,1"], 0, [stdout], [stderr])
	10	AT_CHECK([diff -I '.Created by molecuilder.' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
	11	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz .], 0)
	12	AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --rotate-around-origin 360. --position "0,0,1"], 0, [stdout], [stderr])
	13	AT_CHECK([diff -I '.Created by molecuilder.' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
	14	AT_CHECK([diff -I '.Created by molecuilder.' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
	15	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz .], 0)
	16	AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --rotate-around-origin 20. --position "1,2,1"], 0, [stdout], [stderr])
	17	AT_CHECK([diff -I '.Created by molecuilder.' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
	18	AT_CLEANUP

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