Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
Last change
on this file since 92d0e6 was 6801f4, checked in by Frederik Heber <heber@…>, 10 years ago |
Added FillVolumeAction for filling a Shape's volume.
- added ShapeFillerPreparator for preparing the volume filler.
- FIX: MeshAdaptor should include Mesh.hpp.
- added regression tests for FillVolume for all present shapes.
- all but cylinder fail because of missing implementation, are marked as
XFAIL for the moment, except everywhere and nowhere of FillVolume which say
they fail explicitly. (this is not an implementation problem, for these
shapes filling makes no sense.) We explicitly check for the currently failing
shape types and let the Action fail (cause this works also in disable-debug).
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100644
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File size:
1.5 KB
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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 | ### filling various shapes
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19 |
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20 | # nowhere fails because there are no points
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21 | AT_SETUP([Filling - filling nowhere's volume fails])
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22 | AT_KEYWORDS([filling fill-volume nowhere])
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23 |
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24 | file=water_nowhere.xyz
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25 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0)
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26 | AT_CHECK([
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27 | ../../molecuilder \
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28 | -i $file \
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29 | -o xyz \
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30 | -l water.xyz \
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31 | --select-all-molecules \
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32 | --create-shape \
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33 | --shape-name "nowhere" \
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34 | --shape-type nowhere \
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35 | --translation 5,5,5 \
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36 | --stretch 3,3,3 \
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37 | --select-shape-by-name "nowhere" \
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38 | --fill-volume \
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39 | --count 12], 5, [stdout], [stderr])
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40 | #AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/$file], 0, [ignore], [ignore])
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41 |
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42 | AT_CLEANUP
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