| [dd6c07] | 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2014 Frederik Heber
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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 | ### Force Annealing
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| 19 |
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| 20 | AT_SETUP([Molecules - Force Annealing])
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| 21 | AT_KEYWORDS([molecules force-annealing])
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| 22 |
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| 23 | file=test.conf
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| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
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| 25 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
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| 26 | AT_CHECK([chmod u+w $file], 0)
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| [209f4c] | 27 | AT_CHECK([../../molecuilder --dry-run -i $file -I --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])
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| [dd6c07] | 28 | AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore])
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| 29 | AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr])
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| 30 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])
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| 31 |
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| 32 | AT_CLEANUP
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| 33 |
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| 34 |
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| [209f4c] | 35 | # here, we have only one step in the trajectories
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| 36 | AT_SETUP([Molecules - Force Annealing with Undo I])
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| [dd6c07] | 37 | AT_KEYWORDS([molecules force-annealing undo])
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| 38 |
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| 39 | file=test.conf
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| 40 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
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| 41 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
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| 42 | AT_CHECK([chmod u+w $file], 0)
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| [209f4c] | 43 | AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])
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| [dd6c07] | 44 | AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore])
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| 45 | AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr])
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| 46 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test-undo.conf], 0, [ignore], [ignore])
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| 47 |
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| 48 | AT_CLEANUP
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| 49 |
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| 50 |
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| [209f4c] | 51 | # here two steps are present already
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| 52 | AT_SETUP([Molecules - Force Annealing with Undo II])
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| 53 | AT_KEYWORDS([molecules force-annealing undo])
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| 54 |
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| 55 | file=test2.conf
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| 56 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test2.conf $file], 0)
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| 57 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
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| 58 | AT_CHECK([chmod u+w $file], 0)
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| 59 | AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --set-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])
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| 60 | AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore])
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| 61 | AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr])
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| 62 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test-undo2.conf], 0, [ignore], [ignore])
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| 63 |
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| 64 | AT_CLEANUP
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| 65 |
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| 66 |
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| [dd6c07] | 67 | AT_SETUP([Molecules - Force Annealing with Redo])
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| 68 | AT_KEYWORDS([molecules force-annealing redo])
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| 69 |
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| 70 | file=test.conf
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| 71 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
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| 72 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
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| 73 | AT_CHECK([chmod u+w $file], 0)
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| [209f4c] | 74 | AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo --redo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])
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| [dd6c07] | 75 | AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore])
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| 76 | AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr])
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| 77 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])
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| 78 |
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| 79 | AT_CLEANUP
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