Changeset 46d958 for src/Legacy


Ignore:
Timestamp:
Feb 24, 2010, 4:21:12 PM (15 years ago)
Author:
Tillmann Crueger <crueger@…>
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:
02ee15
Parents:
b54ac8
git-author:
Tillmann Crueger <crueger@…> (02/24/10 15:29:12)
git-committer:
Tillmann Crueger <crueger@…> (02/24/10 16:21:12)
Message:

Made the world solely responsible for creating and destroying atoms.

File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/Legacy/oldmenu.cpp

    rb54ac8 r46d958  
    99#include "Legacy/oldmenu.hpp"
    1010#include "analysis_correlation.hpp"
     11#include "World.hpp"
    1112#include "atom.hpp"
    1213#include "bond.hpp"
    … …  
    7778      case 'a': // absolute coordinates of atom
    7879        Log() << Verbose(0) << "Enter absolute coordinates." << endl;
    79         first = new atom;
     80        first = World::get()->createAtom();
    8081        first->x.AskPosition(mol->cell_size, false);
    8182        first->type = periode->AskElement();  // give type
    … …  
    8485
    8586      case 'b': // relative coordinates of atom wrt to reference point
    86         first = new atom;
     87        first = World::get()->createAtom();
    8788        valid = true;
    8889        do {
    … …  
    100101
    101102      case 'c': // relative coordinates of atom wrt to already placed atom
    102         first = new atom;
     103        first = World::get()->createAtom();
    103104        valid = true;
    104105        do {
    … …  
    116117
    117118    case 'd': // two atoms, two angles and a distance
    118         first = new atom;
     119        first = World::get()->createAtom();
    119120        valid = true;
    120121        do {
    … …  
    216217
    217218      case 'e': // least square distance position to a set of atoms
    218         first = new atom;
     219        first = World::get()->createAtom();
    219220        atoms = new (Vector*[128]);
    220221        valid = true;
    … …  
    238239          mol->AddAtom(first);  // add to molecule
    239240        } else {
    240           delete first;
     241          World::get()->destroyAtom(first);
    241242          Log() << Verbose(0) << "Please enter at least two vectors!\n";
    242243        }
    … …  
    781782        x.AddVector(&y); // per factor one cell width further
    782783        for (int k=count;k--;) { // go through every atom of the original cell
    783           first = new atom(); // create a new body
     784          first = World::get()->createAtom(); // create a new body
    784785          first->x.CopyVector(vectors[k]);  // use coordinate of original atom
    785786          first->x.AddVector(&x);     // translate the coordinates
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