| [d9c229] | 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2017 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 with Ising model
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| 19 |
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| 20 | AT_SETUP([Python externalization - Force Annealing without bondgraph on 2-body Ising model])
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| 21 | AT_KEYWORDS([python force-annealing ising])
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| [e96f35] | 22 | AT_XFAIL_IF([/bin/true])
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| [d9c229] | 23 |
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| 24 | # we use forces from a simple Ising model with 2 "carbon" atoms in a row along the x axis
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| 25 |
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| 26 | file=two_carbon_test.data
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| 27 | AT_CHECK([../../run ${abs_top_srcdir}/tests/Python/ForceAnnealing/pre/ising_model_chain.py ./$file ./ 15 2 "0"], 0, [stdout], [ignore])
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| 28 | AT_CHECK([grep "Largest remaining force components.*e-05" stdout], 0, [ignore], [ignore])
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| 29 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data], 0, [ignore], [ignore])
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| 30 |
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| 31 | AT_CLEANUP
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| 32 |
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| 33 | AT_SETUP([Python externalization - Force Annealing without bondgraph on 5-body Ising model])
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| 34 | AT_KEYWORDS([python force-annealing ising])
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| [e96f35] | 35 | AT_XFAIL_IF([/bin/true])
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| [d9c229] | 36 |
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| 37 | # we use forces from a simple Ising model with 5 "carbon" atoms in a row along the x axis
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| 38 |
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| 39 | file=five_carbon_test.data
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| 40 | AT_CHECK([../../run ${abs_top_srcdir}/tests/Python/ForceAnnealing/pre/ising_model_chain.py ./$file ./ 20 5 "0"], 0, [stdout], [ignore])
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| 41 | AT_CHECK([grep "Largest remaining force components.*e-05" stdout], 0, [ignore], [ignore])
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| 42 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data], 0, [ignore], [ignore])
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| 43 |
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| 44 | AT_CLEANUP
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| 45 |
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| 46 | AT_SETUP([Python externalization - Force Annealing with bondgraph on 2-body Ising model])
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| 47 | AT_KEYWORDS([python force-annealing ising bondgraph])
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| 48 | AT_XFAIL_IF([/bin/true])
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| 49 |
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| 50 | # we use forces from a simple Ising model with 2 "carbon" atoms in a row along the x axis
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| 51 |
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| 52 | file=two_carbon_test.data
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| 53 | AT_CHECK([../../run ${abs_top_srcdir}/tests/Python/ForceAnnealing/pre/ising_model_chain.py ./$file ./ 30 2 "1"], 0, [stdout], [ignore])
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| 54 | AT_CHECK([grep "Largest remaining force components.*e-05" stdout], 0, [ignore], [ignore])
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| 55 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data], 0, [ignore], [ignore])
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| 56 |
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| 57 | AT_CLEANUP
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| 58 |
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| 59 | AT_SETUP([Python externalization - Force Annealing with bondgraph on 5-body Ising model])
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| 60 | AT_KEYWORDS([python force-annealing ising bondgraph])
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| 61 | AT_XFAIL_IF([/bin/true])
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| 62 |
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| 63 | # we use forces from a simple Ising model with 5 "carbon" atoms in a row along the x axis
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| 64 |
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| 65 | file=five_carbon_test.data
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| 66 | AT_CHECK([../../run ${abs_top_srcdir}/tests/Python/ForceAnnealing/pre/ising_model_chain.py ./$file ./ 20 5 "1"], 0, [stdout], [ignore])
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| 67 | AT_CHECK([grep "Largest remaining force components.*0.0001" stdout], 0, [ignore], [ignore])
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| 68 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data], 0, [ignore], [ignore])
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| 69 |
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| 70 | AT_CLEANUP
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