Changeset 2affd1 for src/UIElements/TextUI/TextWindow.cpp
- Timestamp:
- Feb 11, 2016, 8:07:11 AM (9 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:
- eb6552
- Parents:
- df5b8c
- git-author:
- Frederik Heber <heber@…> (12/30/15 10:02:58)
- git-committer:
- Frederik Heber <heber@…> (02/11/16 08:07:11)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/UIElements/TextUI/TextWindow.cpp
rdf5b8c r2affd1 50 50 #include "Actions/ActionQueue.hpp" 51 51 #include "Actions/ActionTrait.hpp" 52 #include "Element/element.hpp" 53 #include "Element/periodentafel.hpp" 54 #include "molecule.hpp" 52 55 #include "Parser/ChangeTracker.hpp" 53 56 #include "Views/StreamStringView.hpp" … … 58 61 #include "CodePatterns/Log.hpp" 59 62 #include "CodePatterns/Verbose.hpp" 60 61 // needed due to Enumerate()62 #include "MoleculeListClass.hpp"63 63 64 64 #include <iostream> … … 76 76 main_menu->reserveShortcut('q', "quit"); 77 77 78 moleculeView = new StreamStringView(boost::bind(& MoleculeListClass::Enumerate,World::getInstance().getMolecules(),_1));78 moleculeView = new StreamStringView(boost::bind(&TextWindow::Enumerate,this,_1)); 79 79 new DisplayMenuItem(main_menu->getMenuInstance(),moleculeView,"Molecule List"); 80 80 … … 99 99 } 100 100 101 void TextWindow::Enumerate(std::ostream *out) 102 { 103 periodentafel *periode = World::getInstance().getPeriode(); 104 std::vector<molecule *> allmolecules = World::getInstance().getAllMolecules(); 105 std::map<atomicNumber_t,unsigned int> counts; 106 double size=0; 107 Vector Origin; 108 109 // header 110 (*out) << "Index\tName\t\tAtoms\tFormula\tCenter\tSize" << endl; 111 (*out) << "-----------------------------------------------" << endl; 112 if (allmolecules.size() == 0) 113 (*out) << "\tNone" << endl; 114 else { 115 Origin.Zero(); 116 for (std::vector<molecule *>::const_iterator ListRunner = allmolecules.begin(); 117 ListRunner != allmolecules.end(); ListRunner++) { 118 // count atoms per element and determine size of bounding sphere 119 size=0.; 120 const molecule *MolRunner = *ListRunner; 121 for (molecule::const_iterator iter = MolRunner->begin(); iter != MolRunner->end(); ++iter) { 122 counts[(*iter)->getType()->getAtomicNumber()]++; 123 if ((*iter)->DistanceSquared(Origin) > size) 124 size = (*iter)->DistanceSquared(Origin); 125 } 126 // output Index, Name, number of atoms, chemical formula 127 (*out) << (MolRunner->ActiveFlag ? "*" : " ") << MolRunner->IndexNr << "\t" << MolRunner->name << "\t\t" << MolRunner->getAtomCount() << "\t"; 128 129 std::map<atomicNumber_t,unsigned int>::reverse_iterator iter; 130 for(iter=counts.rbegin(); iter!=counts.rend();++iter){ 131 atomicNumber_t Z =(*iter).first; 132 (*out) << periode->FindElement(Z)->getSymbol() << (*iter).second; 133 } 134 // Center and size 135 Vector Center = MolRunner->DetermineCenterOfAll(); 136 (*out) << "\t" << Center << "\t" << sqrt(size) << endl; 137 } 138 } 139 } 140 101 141 TextWindow::~TextWindow() 102 142 {
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