| [740d40] | 1 | # Process with auto#m4te to create an -*- Autotest -*- test suite.
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| 2 | #
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| 3 | # see regression/... subdirs wherein for each of the cases and each check (enumerated) is a pre and post dir.
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| 4 | # In pre initial files are placed, in post results can be found to be checked by diff in this testsuite.
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| 5 |
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| [6a5108] | 6 | AT_INIT([Molecular Builder - Fragmentation])
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| [740d40] | 7 | AT_TESTED(diff grep egrep fgrep)
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| 8 |
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| 9 | # Use colored output with new-enough Autotest.
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| 10 | #m4_ifdef([AT_COLOR_TESTS], [AT_COLOR_TESTS])
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| 11 |
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| 12 | # fragmentation of 1_2-dimethoxyethane
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| [878044] | 13 | m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at)
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| 14 | m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at)
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| 15 | m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at)
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| 16 | m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at)
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| [740d40] | 17 |
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| 18 | # fragmentation of 1_2-dimethylbenzene
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| [878044] | 19 | m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at)
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| 20 | m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at)
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| 21 | m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at)
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| 22 | m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at)
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| [740d40] | 23 |
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| 24 | # fragmentation of 2-methylcyclohexanone
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| [878044] | 25 | m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at)
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| 26 | m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at)
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| 27 | m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at)
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| 28 | m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at)
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| [740d40] | 29 |
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| 30 | # fragmentation of benzene
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| [878044] | 31 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at)
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| 32 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at)
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| 33 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at)
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| 34 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at)
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| 35 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at)
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| 36 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at)
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| [740d40] | 37 |
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| 38 | # fragmentation of cholesterol
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| [878044] | 39 | m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at)
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| 40 | m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at)
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| 41 | m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at)
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| 42 | m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at)
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| [740d40] | 43 |
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| 44 | # fragmentation of cycloheptane
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| [878044] | 45 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at)
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| 46 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at)
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| 47 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at)
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| 48 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at)
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| 49 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at)
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| 50 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at)
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| [740d40] | 51 |
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| 52 | # fragmentation of dimethyl_bromomalonate
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| [878044] | 53 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at)
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| 54 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at)
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| 55 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at)
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| 56 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at)
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| 57 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at)
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| 58 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at)
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| [740d40] | 59 |
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| 60 | # fragmentation of glucose
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| [878044] | 61 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at)
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| 62 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at)
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| 63 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at)
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| 64 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at)
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| 65 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at)
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| 66 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at)
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| [740d40] | 67 |
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| 68 | # fragmentation of heptan
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| [878044] | 69 | m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at)
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| 70 | m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at)
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| 71 | m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at)
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| 72 | m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at)
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| [740d40] | 73 |
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| 74 | # fragmentation of isoleucine
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| [878044] | 75 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at)
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| 76 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at)
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| 77 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at)
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| 78 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at)
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| 79 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at)
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| 80 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at)
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| [740d40] | 81 |
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| 82 | # fragmentation of neohexane
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| [878044] | 83 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at)
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| 84 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at)
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| 85 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at)
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| 86 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at)
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| 87 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at)
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| 88 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at)
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| [740d40] | 89 |
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| 90 | # fragmentation of N_N-dimethylacetamide
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| [878044] | 91 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at)
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| 92 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at)
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| 93 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at)
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| 94 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at)
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| 95 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at)
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| 96 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at)
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| [740d40] | 97 |
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| 98 | # fragmentation of proline
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| [878044] | 99 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order1.at)
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| 100 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order2.at)
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| 101 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order3.at)
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| 102 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order4.at)
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| 103 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order5.at)
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| 104 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order6.at)
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| [740d40] | 105 |
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| 106 | # fragmentation of putrescine
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| [878044] | 107 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at)
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| 108 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at)
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| 109 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at)
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| 110 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at)
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| 111 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at)
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| 112 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at)
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| [740d40] | 113 |
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| 114 | # fragmentation of tartaric_acid
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| [878044] | 115 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at)
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| 116 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at)
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| 117 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at)
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| 118 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at)
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| 119 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at)
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| 120 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at)
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| 121 |
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| 122 | # Joining of heptan
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| 123 | m4_include(Joining/heptan/testsuite-joining-heptan.at)
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| 124 |
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| 125 | # Analyzing of heptan
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| 126 | m4_include(Analyzing/heptan/testsuite-analyzing-heptan.at)
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