Action_Thermostats
Add_AtomRandomPerturbation
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChemicalSpaceEvaluator
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
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Last change
on this file since 2eded3e was 2eded3e, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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Added specific Value and Parameter implemenations for Vector.
- for the CommandLineParser the values are get parsed immediately (prior to
executing any Action). Hence, names of geometry objects that first need to
be created by an action cannot yet be present in the registry and thus the
Action will fail.
- we need to postpone the replacement of the geometry name by its stored vector
components until the Parameter<>::get() call. This is possible as the value
is validated only on get(), not on set(), i.e. giving illegal values is ok,
only the Action will fail.
- therefore, we override the specialize the template Value for Vector to
allow storing of a string instead of a Vector and to allow putting the
actual parsing of the string in front.
- the Parameter overriding becomes necessary in order to override clone() and
copy cstor(), there using string setters.
- ContinuousValueTest now needs lib..Parameters, lib..Geometry.
- static functions parseAsVector and setFromVector for convenience, e.g. QtUI
needs to convert from string and to Vector.
- TESTS: Marked dryrun store-session again as XFAIL, removed XFAIL from load-
session python.
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Property mode
set to
100644
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File size:
1.4 KB
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| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2015 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 | ### dry run
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| 19 |
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| 20 | AT_SETUP([Standard Options - dry run and store session])
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| 21 | AT_KEYWORDS([options dry-run no-dry-run store-session])
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| 22 | AT_SKIP_IF([../../molecuilder --help store-session; if test $? -eq 5; then /bin/true; else /bin/false; fi])
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| 23 | AT_XFAIL_IF([/bin/true])
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| 24 |
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| 25 | # sample session
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| 26 | file="session.py"
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| 27 | AT_CHECK([../../molecuilder --dry-run --input hydrogen.xyz --add-atom 1 --domain-position "0,0,0" --select-all-atoms --translate-atoms --position "5,5,5" --no-dry-run --store-session $file --session-type python], 0, [ignore], [ignore])
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| 28 | AT_CHECK([test -f $file], 0, [ignore], [ignore])
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| 29 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Options/DryRun/post/$file], 0, [ignore], [ignore])
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| 30 |
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| 31 | AT_CLEANUP
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