Changeset b75386 for src/LinkedCell
- Timestamp:
- Jan 4, 2012, 2:28:41 PM (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:
- c9cafa
- Parents:
- 57a770
- git-author:
- Frederik Heber <heber@…> (01/03/12 16:22:59)
- git-committer:
- Frederik Heber <heber@…> (01/04/12 14:28:41)
- Location:
- src/LinkedCell
- Files:
-
- 2 edited
Legend:
- Unmodified
- Added
- Removed
-
src/LinkedCell/LinkedCell_Model.cpp
r57a770 rb75386 150 150 ASSERT(getSize(0)*getSize(1)*getSize(2) < MAX_LINKEDCELLNODES, 151 151 "LinkedCell_Model::AllocateCells() - Number linked of linked cell nodes exceeded hard-coded limit, use greater edge length!"); 152 LOG(1, "INFO: Allocating array (" 153 << getSize(0) << "," 154 << getSize(1) << "," 155 << getSize(2) << ") for a new LinkedCell_Model."); 152 156 153 157 // allocate LinkedCell instances … … 221 225 RealSpaceMatrix output = Minv * neighborhood; 222 226 223 std::cout << Minv << " * " << neighborhood << " = " << output << std::endl;227 //std::cout << Minv << " * " << neighborhood << " = " << output << std::endl; 224 228 225 229 Dimensions = output.invert(); 226 230 Partition = Minv*Dimensions; // 227 231 228 std::cout << "Dimensions are then " << Dimensions << std::endl;229 std::cout << "Partition matrix is then " << Partition << std::endl;232 //std::cout << "Dimensions are then " << Dimensions << std::endl; 233 //std::cout << "Partition matrix is then " << Partition << std::endl; 230 234 } 231 235 -
src/LinkedCell/LinkedCell_View.cpp
r57a770 rb75386 53 53 ASSERT( inserter.second, 54 54 "LinkedCell_View::LinkedCell_View() - we "+toString(this)+" are already present in RAIIMap."); 55 LOG( 1, "INFO: Placing instance "+toString(this)+" into RAIIMap.");55 LOG(3, "INFO: Placing instance "+toString(this)+" into RAIIMap."); 56 56 } 57 57 … … 71 71 ASSERT( inserter.second, 72 72 "LinkedCell_View::LinkedCell_View(&view) - we "+toString(this)+" are already present in RAIIMap."); 73 LOG( 1, "INFO: Placing instance "+toString(this)+" copied from "+toString(&_view)+" into RAIIMap.");73 LOG(3, "INFO: Placing instance "+toString(this)+" copied from "+toString(&_view)+" into RAIIMap."); 74 74 } 75 75 } … … 87 87 if (iter != RAIIMap.end()) { 88 88 RAIIMap.erase(iter); 89 LOG( 1, "INFO: Removing instance "+toString(this)+" from RAIIMap.");89 LOG(3, "INFO: Removing instance "+toString(this)+" from RAIIMap."); 90 90 } else { 91 91 ELOG(1, "Failed to remove instance "+toString(this)+" from RAIIMap."); … … 121 121 LCmodel->applyBoundaryConditions(absolute_n); 122 122 const LinkedCell &List = LCmodel->getCell(absolute_n); 123 LOG( 1, "Current cell is " << neighbors.first << " plus " << n << ", yielding " << absolute_n << ".");123 LOG(3, "INFO: Current cell is " << neighbors.first << " plus " << n << ", yielding " << absolute_n << "."); 124 124 for (LinkedCell::const_iterator Runner = List.begin(); Runner != List.end(); Runner++) 125 125 TesselList.push_back(*Runner);
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