### Verlet force integration

AT_SETUP([Molecules - Verlet force integration])
AT_KEYWORDS([molecules verlet-integration])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.conf $file], 0)
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.forces .], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file  --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0], 0, [stdout], [stderr])
AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Molecules - Verlet force integration with Undo])
AT_XFAIL_IF([/bin/true])
AT_KEYWORDS([molecules verlet-integration undo])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.conf $file], 0)
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.forces .], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file  --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo], 0, [stdout], [stderr])
AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Molecules - Verlet force integration with Redo])
AT_XFAIL_IF([/bin/true])
AT_KEYWORDS([molecules verlet-integration redo])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.conf $file], 0)
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.forces .], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file  --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo --redo], 0, [stdout], [stderr])
AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])

AT_CLEANUP