# # ChangeLog for tests/Fragmentations/Makefile.am # # Generated by Trac 1.4.4 # Jan 4, 2025, 4:50:46 AM Tue, 10 Jul 2012 16:45:11 GMT Frederik Heber [5ffa05] * tests/CodeChecks/Makefile.am (modified) * tests/Fragmentations/Makefile.am (modified) * tests/JobMarket/Makefile.am (modified) * tests/Python/Makefile.am (modified) * tests/Tesselations/Makefile.am (modified) * tests/regression/Makefile.am (modified) DISTFIX: Now all package.m4 are created in build directory and ... Thu, 03 Nov 2011 19:44:01 GMT Frederik Heber [50e4e5] * tests/Fragmentations/Makefile.am (modified) * tests/Tesselations/Makefile.am (modified) * tests/regression/Makefile.am (modified) Test target installcheck-local now also runs parallel with up to 4 ... Thu, 13 Oct 2011 19:00:40 GMT Frederik Heber [878044] * configure.ac (modified) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaForces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinMeanMaxTotalForce-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaSimTime-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Forces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/Makefile (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxEnergies-FragmentOrder.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxEnergies-FragmentOrder.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Fragment.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Fragment.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-FragmentOrder.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-FragmentOrder.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Fragment.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Fragment.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-FragmentOrder.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-FragmentOrder.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/MinMeanMaxTotalForce-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/SimTime-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/SimTime-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/VectorSum-Order.dat (added) * tests/Fragmentations/Analyzing/heptan/post/plots/VectorSum-Order.pyx (added) * tests/Fragmentations/Analyzing/heptan/post/plots/energy-forces.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.energy.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.energyfragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.forcefragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.forces.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.speed (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.energy.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.energyfragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.forcefragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.forces.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.speed (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.energy.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.energyfragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.forcefragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.forces.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.speed (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.energy.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.energyfragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.forcefragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.forces.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.speed (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.energy.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.energyfragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.forcefragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.forces.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.speed (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.energy.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.energyfragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.forcefragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.forces.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.speed (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.energy.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.energyfragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.forcefragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.forces.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.speed (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.energy.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.energyfragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.forcefragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.forces.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.speed (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.energy.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.energyfragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.forcefragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.forces.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.speed (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.energy.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.energyfragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.forcefragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.forces.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.speed (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.energy.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.energyfragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.forcefragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.forces.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.speed (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.energy.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.energyfragment.all (added) * 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tests/Fragmentations/Analyzing/heptan/pre/pcp.Order3.energy.all (added) * tests/Fragmentations/Analyzing/heptan/pre/pcp.Order3.forces.all (added) * tests/Fragmentations/Analyzing/heptan/pre/pcp.Order4.energy.all (added) * tests/Fragmentations/Analyzing/heptan/pre/pcp.Order4.forces.all (added) * tests/Fragmentations/Analyzing/heptan/pre/pcp.energy.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/pcp.energyfragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/pcp.forcefragment.all (added) * tests/Fragmentations/Analyzing/heptan/pre/pcp.forces.all (moved) * tests/Fragmentations/Analyzing/heptan/pre/pcp.speed (moved) * tests/Fragmentations/Analyzing/heptan/testsuite-analyzing-heptan.at (added) * tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz (moved) * tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at (moved) * 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tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at (moved) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at (moved) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at (moved) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at (moved) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order5.at (moved) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order6.at (moved) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz (moved) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at (moved) * 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tests/Fragmentations/Fragmenting/cycloheptane/pre/cycloheptane.xyz (moved) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at (moved) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at (moved) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at (moved) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at (moved) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at (moved) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at (moved) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz (moved) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at (moved) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at (moved) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at (moved) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at (moved) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at (moved) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at (moved) * tests/Fragmentations/Fragmenting/glucose/pre/glucose.xyz (moved) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at (moved) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at (moved) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at (moved) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at (moved) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at (moved) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at (moved) * tests/Fragmentations/Fragmenting/heptan/pre/heptan.xyz (moved) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at (moved) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at (moved) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at (moved) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at (moved) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order5.at (moved) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order6.at (moved) * tests/Fragmentations/Fragmenting/isoleucine/pre/isoleucine.xyz (moved) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at (moved) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at (moved) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at (moved) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at (moved) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at (moved) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at (moved) * tests/Fragmentations/Fragmenting/neohexane/pre/neohexane.xyz (moved) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at (moved) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at (moved) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at (moved) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at (moved) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at (moved) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at (moved) * tests/Fragmentations/Fragmenting/proline/pre/proline.xyz (moved) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order1.at (moved) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order2.at (moved) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order3.at (moved) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order4.at (moved) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order5.at (moved) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order6.at (moved) * tests/Fragmentations/Fragmenting/putrescine/pre/putrescine.xyz (moved) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at (moved) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at (moved) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at (moved) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at (moved) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at (moved) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at (moved) * tests/Fragmentations/Fragmenting/tartaric_acid/pre/tartaric_acid.xyz (moved) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at (moved) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at (moved) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at (moved) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at (moved) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at (moved) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at (moved) * tests/Fragmentations/Joining/heptan/post/BondFragment00/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment00/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment01/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment01/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment02/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment02/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment03/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment03/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment04/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment04/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment05/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment05/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment06/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment06/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment07/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment07/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment08/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment08/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment09/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment09/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment10/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment10/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment11/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment11/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment12/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment12/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment13/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment13/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment14/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment14/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment15/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment15/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment16/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment16/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment17/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment17/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment18/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment18/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment19/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment19/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment20/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment20/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment21/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/BondFragment21/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/post/pcp.Order1.energy.all (added) * tests/Fragmentations/Joining/heptan/post/pcp.Order1.forces.all (added) * tests/Fragmentations/Joining/heptan/post/pcp.Order2.energy.all (added) * tests/Fragmentations/Joining/heptan/post/pcp.Order2.forces.all (added) * tests/Fragmentations/Joining/heptan/post/pcp.Order3.energy.all (added) * tests/Fragmentations/Joining/heptan/post/pcp.Order3.forces.all (added) * tests/Fragmentations/Joining/heptan/post/pcp.Order4.energy.all (added) * tests/Fragmentations/Joining/heptan/post/pcp.Order4.forces.all (added) * tests/Fragmentations/Joining/heptan/post/pcp.energyfragment.all (added) * tests/Fragmentations/Joining/heptan/post/pcp.forcefragment.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.speed (added) * tests/Fragmentations/Joining/heptan/pre/BondFragmentForces-Factors.dat (added) * tests/Fragmentations/Joining/heptan/pre/BondFragmentKeySets.dat (added) * tests/Fragmentations/Joining/heptan/pre/pcp.energy.all (added) * tests/Fragmentations/Joining/heptan/pre/pcp.forces.all (added) * tests/Fragmentations/Joining/heptan/pre/pcp.speed (added) * tests/Fragmentations/Joining/heptan/testsuite-joining-heptan.at (added) * tests/Fragmentations/Makefile.am (modified) * tests/Fragmentations/analyzer.in (added) * tests/Fragmentations/joiner.in (added) * tests/Fragmentations/testsuite.at (modified) * tests/Makefile.am (modified) Added (simple) regression tests for joiner and analyzer for heptan. ... Wed, 05 Oct 2011 09:16:11 GMT Frederik Heber [e85333] * tests/Fragmentations/Makefile.am (modified) * tests/Fragmentations/molecuilder.in (modified) * tests/Tesselations/Makefile.am (modified) * tests/Tesselations/molecuilder.in (modified) * tests/regression/Makefile.am (modified) * tests/regression/molecuilder.in (modified) DISTCHECKFIX: AUTOTEST_PATH is now used as path to moleculder in ... Wed, 05 Oct 2011 09:16:04 GMT Frederik Heber [740d40] * configure.ac (modified) * tests/Fragmentations/1_2-dimethoxyethane.test (deleted) * tests/Fragmentations/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz (moved) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order1.at (added) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order2.at (added) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order3.at (added) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order4.at (added) * tests/Fragmentations/1_2-dimethylbenzene.test (deleted) * tests/Fragmentations/1_2-dimethylbenzene/pre/1_2-dimethylbenzene.xyz (moved) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order1.at (added) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order2.at (added) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order3.at (added) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order4.at (added) * tests/Fragmentations/2-methylcyclohexanone.test (deleted) * tests/Fragmentations/2-methylcyclohexanone/pre/2-methylcyclohexanone.xyz (moved) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order1.at (added) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order2.at (added) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order3.at (added) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order4.at (added) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order5.at (added) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order6.at (added) * tests/Fragmentations/Makefile.am (modified) * tests/Fragmentations/N_N-dimethylacetamide.test (deleted) * tests/Fragmentations/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz (moved) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order1.at (added) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order2.at (added) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order3.at (added) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order4.at (added) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order5.at (added) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order6.at (added) * tests/Fragmentations/atlocal.in (added) * tests/Fragmentations/benzene.test (deleted) * tests/Fragmentations/benzene/pre/benzene.xyz (moved) * tests/Fragmentations/benzene/testsuite-benzene-order1.at (added) * tests/Fragmentations/benzene/testsuite-benzene-order2.at (added) * tests/Fragmentations/benzene/testsuite-benzene-order3.at (added) * tests/Fragmentations/benzene/testsuite-benzene-order4.at (added) * tests/Fragmentations/benzene/testsuite-benzene-order5.at (added) * tests/Fragmentations/benzene/testsuite-benzene-order6.at (added) * tests/Fragmentations/cholesterol.test (deleted) * tests/Fragmentations/cholesterol/pre/cholesterol.xyz (moved) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order1.at (added) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order2.at (added) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order3.at (added) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order4.at (added) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order5.at (added) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order6.at (added) * tests/Fragmentations/cycloheptane.test (deleted) * tests/Fragmentations/cycloheptane/pre/cycloheptane.xyz (moved) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order1.at (added) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order2.at (added) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order3.at (added) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order4.at (added) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order5.at (added) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order6.at (added) * tests/Fragmentations/defs.in (deleted) * tests/Fragmentations/dimethyl_bromomalonate.test (deleted) * tests/Fragmentations/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz (moved) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order1.at (added) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order2.at (added) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order3.at (added) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order4.at (added) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order5.at (added) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order6.at (added) * tests/Fragmentations/glucose.test (deleted) * tests/Fragmentations/glucose/pre/glucose.xyz (moved) * tests/Fragmentations/glucose/testsuite-glucose-order1.at (added) * tests/Fragmentations/glucose/testsuite-glucose-order2.at (added) * tests/Fragmentations/glucose/testsuite-glucose-order3.at (added) * tests/Fragmentations/glucose/testsuite-glucose-order4.at (added) * tests/Fragmentations/glucose/testsuite-glucose-order5.at (added) * tests/Fragmentations/glucose/testsuite-glucose-order6.at (added) * tests/Fragmentations/heptan.test (deleted) * tests/Fragmentations/heptan/pre/heptan.xyz (moved) * tests/Fragmentations/heptan/testsuite-heptan-order1.at (added) * tests/Fragmentations/heptan/testsuite-heptan-order2.at (added) * tests/Fragmentations/heptan/testsuite-heptan-order3.at (added) * tests/Fragmentations/heptan/testsuite-heptan-order4.at (added) * tests/Fragmentations/heptan/testsuite-heptan-order5.at (added) * tests/Fragmentations/heptan/testsuite-heptan-order6.at (added) * tests/Fragmentations/isoleucine.test (deleted) * tests/Fragmentations/isoleucine/pre/isoleucine.xyz (moved) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order1.at (added) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order2.at (added) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order3.at (added) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order4.at (added) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order5.at (added) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order6.at (added) * tests/Fragmentations/molecuilder.in (added) * tests/Fragmentations/neohexane.test (deleted) * tests/Fragmentations/neohexane/pre/neohexane.xyz (moved) * tests/Fragmentations/neohexane/testsuite-neohexane-order1.at (added) * tests/Fragmentations/neohexane/testsuite-neohexane-order2.at (added) * tests/Fragmentations/neohexane/testsuite-neohexane-order3.at (added) * tests/Fragmentations/neohexane/testsuite-neohexane-order4.at (added) * tests/Fragmentations/neohexane/testsuite-neohexane-order5.at (added) * tests/Fragmentations/neohexane/testsuite-neohexane-order6.at (added) * tests/Fragmentations/proline.test (deleted) * tests/Fragmentations/proline/pre/proline.xyz (moved) * tests/Fragmentations/proline/testsuite-proline-order1.at (added) * tests/Fragmentations/proline/testsuite-proline-order2.at (added) * tests/Fragmentations/proline/testsuite-proline-order3.at (added) * tests/Fragmentations/proline/testsuite-proline-order4.at (added) * tests/Fragmentations/proline/testsuite-proline-order5.at (added) * tests/Fragmentations/proline/testsuite-proline-order6.at (added) * tests/Fragmentations/putrescine.test (deleted) * tests/Fragmentations/putrescine/pre/putrescine.xyz (moved) * tests/Fragmentations/putrescine/testsuite-putrescine-order1.at (added) * tests/Fragmentations/putrescine/testsuite-putrescine-order2.at (added) * tests/Fragmentations/putrescine/testsuite-putrescine-order3.at (added) * tests/Fragmentations/putrescine/testsuite-putrescine-order4.at (added) * tests/Fragmentations/putrescine/testsuite-putrescine-order5.at (added) * tests/Fragmentations/putrescine/testsuite-putrescine-order6.at (added) * tests/Fragmentations/tartaric_acid.test (deleted) * tests/Fragmentations/tartaric_acid/pre/tartaric_acid.xyz (moved) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order1.at (added) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order2.at (added) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order3.at (added) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order4.at (added) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order5.at (added) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order6.at (added) * tests/Fragmentations/testsuite.at (added) Rewrote tests/Fragmentations with autotest test driver. Fri, 30 Sep 2011 08:19:37 GMT Frederik Heber [aba610] * tests/Fragmentations/Makefile.am (modified) * tests/Tesselations/Makefile.am (modified) FIX: EXTRA_DIST in tests/Tesselations and tests/Fragmentations lacked ... Fri, 04 Feb 2011 18:56:38 GMT Frederik Heber [038713] * configure.ac (modified) * tests/Fragmentations/1_2-dimethoxyethane.test (added) * tests/Fragmentations/1_2-dimethoxyethane/1_2-dimethoxyethane.xyz (added) * tests/Fragmentations/1_2-dimethylbenzene.test (added) * tests/Fragmentations/1_2-dimethylbenzene/1_2-dimethylbenzene.xyz (added) * tests/Fragmentations/2-methylcyclohexanone.test (added) * tests/Fragmentations/2-methylcyclohexanone/2-methylcyclohexanone.xyz (added) * tests/Fragmentations/Makefile.am (added) * tests/Fragmentations/N_N-dimethylacetamide.test (added) * tests/Fragmentations/N_N-dimethylacetamide/N_N-dimethylacetamide.xyz (added) * tests/Fragmentations/benzene.test (added) * tests/Fragmentations/benzene/benzene.xyz (added) * tests/Fragmentations/cholesterol.test (added) * tests/Fragmentations/cholesterol/cholesterol.xyz (added) * tests/Fragmentations/cycloheptane.test (added) * tests/Fragmentations/cycloheptane/cycloheptane.xyz (added) * tests/Fragmentations/defs.in (added) * tests/Fragmentations/dimethyl_bromomalonate.test (added) * tests/Fragmentations/dimethyl_bromomalonate/dimethyl_bromomalonate.xyz (added) * tests/Fragmentations/glucose.test (added) * tests/Fragmentations/glucose/glucose.xyz (added) * tests/Fragmentations/heptan.test (added) * tests/Fragmentations/heptan/heptan.xyz (added) * tests/Fragmentations/isoleucine.test (added) * tests/Fragmentations/isoleucine/isoleucine.xyz (added) * tests/Fragmentations/neohexane.test (added) * tests/Fragmentations/neohexane/neohexane.xyz (added) * tests/Fragmentations/proline.test (added) * tests/Fragmentations/proline/proline.xyz (added) * tests/Fragmentations/putrescine.test (added) * tests/Fragmentations/putrescine/putrescine.xyz (added) * tests/Fragmentations/tartaric_acid.test (added) * tests/Fragmentations/tartaric_acid/tartaric_acid.xyz (added) * tests/Makefile.am (modified) Added Fragmentations test in the spirit of the Tesselations test. - ...