Changeset 5a4cbc for src/Actions
- Timestamp:
- Mar 30, 2012, 9:18:25 AM (13 years ago)
- Branches:
- 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
- Children:
- 345eda
- Parents:
- a88452
- git-author:
- Frederik Heber <heber@…> (03/01/12 16:40:31)
- git-committer:
- Frederik Heber <heber@…> (03/30/12 09:18:25)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Actions/FillAction/FillRegularGridAction.cpp
ra88452 r5a4cbc 59 59 // get selected atoms and find containing sphere 60 60 World::AtomComposite atoms = World::getInstance().getSelectedAtoms(); 61 if (atoms.size() == 0) { 62 ELOG(2, "No atoms selected, aborting,"); 63 return Action::failure; 64 } 65 61 66 Vector center; 62 67 double radius = 0.; … … 90 95 radius += 1e+6*std::numeric_limits<double>::epsilon(); 91 96 radius = std::max(params.mindistance, radius); 92 LOG( 1, "INFO: The " << atoms.size() << " are contained in a sphere at "97 LOG(2, "INFO: The " << atoms.size() << " are contained in a sphere at " 93 98 << center << " with radius " << radius << "."); 94 99 Shape *s = new Shape(Sphere(zeroVec, radius)); 95 LOG( 1, "INFO: Created sphere at " << s->getCenter() << " and radius " << s->getRadius() << ".");100 LOG(2, "INFO: Created sphere at " << s->getCenter() << " and radius " << s->getRadius() << "."); 96 101 97 102 // create set of atomic ids … … 100 105 boost::bind(&atom::getId, _1) ); 101 106 Cluster::atomIdSet atomset(atomIds.begin(), atomIds.end()); 102 LOG( 1, "INFO: Created atomset of size " << atomset.size() << ".");107 LOG(2, "INFO: Created atomset of size " << atomset.size() << "."); 103 108 104 109 // create cluster 105 110 ClusterInterface::Cluster_impl cluster(new Cluster(atomset, *s)); 106 LOG( 1, "INFO: Created cluster of size " << atomset.size() << ".");111 LOG(2, "INFO: Created cluster of size " << atomset.size() << "."); 107 112 108 113 // create predicate, mesh, and filler
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