| [dd6c07] | 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2008-2012 University of Bonn
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | ### parsing psi3
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| 19 |
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| 20 | AT_SETUP([Parser - loading psi3 file])
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| 21 | AT_KEYWORDS([parser load psi3])
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| 22 |
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| 23 | file=testrhf.psi
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| 24 | AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
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| 25 | AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 26 | AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 27 | AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
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| 28 |
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| 29 | file=testrohf.psi
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| 30 | AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
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| 31 | AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 32 | AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 33 | AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
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| 34 |
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| 35 | file=testuhf.psi
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| 36 | AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
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| 37 | AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 38 | AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 39 | AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
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| 40 |
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| 41 | file=testtwocon.psi
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| 42 | AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
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| 43 | AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 44 | AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 45 | AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
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| 46 |
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| 47 | AT_CLEANUP
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| 48 |
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| 49 |
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| 50 | AT_SETUP([Parser - loading psi3 file with Undo])
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| 51 | AT_KEYWORDS([parser load psi3 undo])
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| 52 |
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| 53 | file=testrhf.psi
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| 54 | AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
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| 55 | AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 56 | AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 57 | AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore])
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| 58 |
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| 59 | file=testrohf.psi
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| 60 | AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
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| 61 | AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 62 | AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 63 | AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore])
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| 64 |
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| 65 | file=testuhf.psi
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| 66 | AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
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| 67 | AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 68 | AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 69 | AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore])
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| 70 |
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| 71 | file=testtwocon.psi
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| 72 | AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
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| 73 | AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 74 | AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 75 | AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/empty.psi], 0, [ignore], [ignore])
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| 76 |
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| 77 | AT_CLEANUP
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| 78 |
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| 79 |
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| 80 | AT_SETUP([Parser - loading psi3 file with Redo])
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| 81 | AT_KEYWORDS([parser load psi3 redo])
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| 82 |
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| 83 | file=testrhf.psi
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| 84 | AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
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| 85 | AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 86 | AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 87 | AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
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| 88 |
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| 89 | file=testrohf.psi
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| 90 | AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
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| 91 | AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 92 | AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 93 | AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
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| 94 |
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| 95 | file=testuhf.psi
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| 96 | AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
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| 97 | AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 98 | AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 99 | AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
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| 100 |
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| 101 | file=testtwocon.psi
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| 102 | AT_CHECK([../../molecuilder --dry-run -i $file -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file --undo --redo --no-dry-run --store-session session-parser-psi3-load.py --session-type python], 0, [ignore], [ignore])
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| 103 | AT_CHECK([grep -v "Command.*DryRun" session-parser-psi3-load.py >session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 104 | AT_CHECK([../../molecuilderguitest session-parser-psi3-load_new.py], 0, [ignore], [ignore])
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| 105 | AT_CHECK([diff -w -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$file], 0, [ignore], [ignore])
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| 106 |
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| 107 | AT_CLEANUP
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