Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
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
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
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Last change
on this file since 6829d2 was c4abf2, checked in by Frederik Heber <heber@…>, 9 years ago |
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TEST: Added regression tests on saturating partially bonded atoms.
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| [6253ed] | 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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| [d445e4] | 18 | AT_BANNER([MoleCuilder - Atoms])
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| 19 |
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| [fe6f20] | 20 | # save selected
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| 21 | m4_include([Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at])
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| 22 |
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| [d445e4] | 23 | # add atom
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| 24 | m4_include([Atoms/Add/testsuite-atoms-add.at])
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| 25 |
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| 26 | # change the element
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| 27 | m4_include([Atoms/ChangeElement/testsuite-atoms-change-element.at])
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| 28 |
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| 29 | # remove atom
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| 30 | m4_include([Atoms/Remove/testsuite-atoms-remove.at])
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| 31 |
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| [e69c87] | 32 | # Removing atoms inside and outside of sphere
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| 33 | m4_include([Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at])
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| [d445e4] | 34 |
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| [e69c87] | 35 | # Removing atoms inside and outside of cuboid
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| 36 | m4_include([Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at])
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| [d445e4] | 37 |
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| 38 | # Undo and redo a translation
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| 39 | m4_include([Atoms/Translation/testsuite-atoms-translation.at])
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| [bbf6dc] | 40 |
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| [c7fe90] | 41 | # translate to origin
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| [5c8807] | 42 | m4_include([Atoms/TranslationToOrigin/testsuite-atoms-translation-to-origin.at])
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| 43 |
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| [bbf6dc] | 44 | # mirror atoms
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| 45 | m4_include([Atoms/Mirror/testsuite-atoms-mirror.at])
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| [2fcef3] | 46 |
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| 47 | # saturate atoms
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| [c4abf2] | 48 | m4_include([Atoms/Saturate/testsuite-atoms-saturate-atoms-carbon.at])
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| 49 | m4_include([Atoms/Saturate/testsuite-atoms-saturate-atoms-nitrogen.at])
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| 50 | m4_include([Atoms/Saturate/testsuite-atoms-saturate-atoms-bonded_atoms.at])
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