source: tests/regression/Filling/testsuite-filling.at@ 16c7dd

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing 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_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 16c7dd was 16c7dd, checked in by Frederik Heber <heber@…>, 10 years ago

Removed FillVoidWithMolecule and FillWithMolecule actions.
  • Property mode set to 100644
File size: 1.9 KB
RevLine 
[6253ed]1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
[d6f886]18AT_BANNER([MoleCuilder - Filling in molecules])
19
[08e6c8]20# suspend in water with certain density
21m4_include(Filling/SuspendInWater/testsuite-suspend-in-water.at)
[d6f886]22
[df9f20]23# fill surface
24m4_include([Filling/FillSurface/testsuite-fill-surface-cube.at])
25m4_include([Filling/FillSurface/testsuite-fill-surface-cylinder.at])
26m4_include([Filling/FillSurface/testsuite-fill-surface-everywhere.at])
27m4_include([Filling/FillSurface/testsuite-fill-surface-nowhere.at])
28m4_include([Filling/FillSurface/testsuite-fill-surface-sphere.at])
29
[4187a7]30# create micelle by filling a spherical surface
[df9f20]31m4_include([Filling/FillSurface/testsuite-fill-surface-micelle.at])
[4187a7]32
[4a4f3d]33# fill regular grid
[36f45c]34m4_include([Filling/RegularGrid/testsuite-fill-regular-grid.at])
35m4_include([Filling/RegularGrid/testsuite-fill-regular-grid-with-surface.at])
[4187a7]36
[6801f4]37# filling shape's volumes
38m4_include(Filling/FillVolume/testsuite-fill-volume-cube.at)
39m4_include(Filling/FillVolume/testsuite-fill-volume-cylinder.at)
40m4_include(Filling/FillVolume/testsuite-fill-volume-everywhere.at)
41m4_include(Filling/FillVolume/testsuite-fill-volume-nowhere.at)
42m4_include(Filling/FillVolume/testsuite-fill-volume-sphere.at)
[df9f20]43
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