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 | #
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19 | # MoleCuilder - creates and alters molecular systems
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20 | # Copyright (C) 2008-2012 University of Bonn
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21 | #
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22 | # This program is free software: you can redistribute it and/or modify
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23 | # it under the terms of the GNU General Public License as published by
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24 | # the Free Software Foundation, either version 3 of the License, or
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25 | # (at your option) any later version.
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26 | #
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27 | # This program is distributed in the hope that it will be useful,
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28 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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29 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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30 | # GNU General Public License for more details.
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31 | #
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32 | # You should have received a copy of the GNU General Public License
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33 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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34 | #
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35 | ### heptan
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36 |
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37 | AT_SETUP([Joining - heptan])
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38 | AT_KEYWORDS([fragmentation joining])
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39 |
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40 | MOL=heptan
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41 | NoFragments=22
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42 | MaxOrder=4
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43 | digits=2
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44 |
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45 | # copy initial files
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46 | AT_CHECK([/bin/cp -rf ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/pre/* .], 0)
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47 | AT_CHECK([chmod u+w BondFragment??], 0)
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48 |
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49 | # join fragments
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50 | AT_CHECK([joiner ./ pcp], 0, [stdout], [stderr])
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51 | # check energy and forces in each fragment
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52 | i=0;
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53 | while [ $i -lt $NoFragments] ; do
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54 | path=BondFragment`printf %0${digits}d $i`
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55 | for file in energyfragment.all forcefragment.all; do
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56 | AT_CHECK([diff $path/pcp.$file ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/post/$path/pcp.$file], 0, [ignore], [ignore])
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57 | done
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58 | let i=$i+1
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59 | done
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60 |
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61 | # check summed energy and forces
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62 | for file in energyfragment.all forcefragment.all; do
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63 | AT_CHECK([diff pcp.$file ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/post/pcp.$file], 0, [ignore], [ignore])
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64 | done
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65 |
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66 | # check energy and forces per order
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67 | i=1
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68 | while [ $i -le $MaxOrder ]; do
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69 | for file in energy.all forces.all; do
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70 | filename=pcp.Order${i}.$file
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71 | AT_CHECK([diff $filename ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/post/$filename], 0, [ignore], [ignore])
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72 | done
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73 | let i=$i+1
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74 | done
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75 |
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76 | AT_CLEANUP
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77 |
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