Changeset 23b547 for src/Legacy/oldmenu.cpp
- Timestamp:
- Mar 10, 2010, 5:51:48 PM (15 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:
- d7940e
- Parents:
- 31af19
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Legacy/oldmenu.cpp
r31af19 r23b547 78 78 case 'a': // absolute coordinates of atom 79 79 Log() << Verbose(0) << "Enter absolute coordinates." << endl; 80 first = World::get ()->createAtom();80 first = World::getInstance().createAtom(); 81 81 first->x.AskPosition(mol->cell_size, false); 82 82 first->type = periode->AskElement(); // give type … … 85 85 86 86 case 'b': // relative coordinates of atom wrt to reference point 87 first = World::get ()->createAtom();87 first = World::getInstance().createAtom(); 88 88 valid = true; 89 89 do { … … 101 101 102 102 case 'c': // relative coordinates of atom wrt to already placed atom 103 first = World::get ()->createAtom();103 first = World::getInstance().createAtom(); 104 104 valid = true; 105 105 do { … … 117 117 118 118 case 'd': // two atoms, two angles and a distance 119 first = World::get ()->createAtom();119 first = World::getInstance().createAtom(); 120 120 valid = true; 121 121 do { … … 217 217 218 218 case 'e': // least square distance position to a set of atoms 219 first = World::get ()->createAtom();219 first = World::getInstance().createAtom(); 220 220 atoms = new (Vector*[128]); 221 221 valid = true; … … 239 239 mol->AddAtom(first); // add to molecule 240 240 } else { 241 World::get ()->destroyAtom(first);241 World::getInstance().destroyAtom(first); 242 242 Log() << Verbose(0) << "Please enter at least two vectors!\n"; 243 243 } … … 782 782 x.AddVector(&y); // per factor one cell width further 783 783 for (int k=count;k--;) { // go through every atom of the original cell 784 first = World::get ()->createAtom(); // create a new body784 first = World::getInstance().createAtom(); // create a new body 785 785 first->x.CopyVector(vectors[k]); // use coordinate of original atom 786 786 first->x.AddVector(&x); // translate the coordinates … … 1089 1089 A++; 1090 1090 } 1091 World::get ()->destroyMolecule(mol);1091 World::getInstance().destroyMolecule(mol); 1092 1092 }; 1093 1093
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