Changeset 957c42 for src/Legacy/oldmenu.cpp

Timestamp:

Feb 25, 2010, 11:15:22 AM (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:

5a7243

Parents:

0188ea (diff), 244d26 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'StructureRefactoring' into MenuRefactoring

File:

• src/Legacy/oldmenu.cpp (modified) (9 diffs)

src/Legacy/oldmenu.cpp

@@ -9 +9 @@
 #include "Legacy/oldmenu.hpp"
 #include "analysis_correlation.hpp"
+#include "World.hpp"
 #include "atom.hpp"
 #include "bond.hpp"
@@ -77 +78 @@
       case 'a': // absolute coordinates of atom
         Log() << Verbose(0) << "Enter absolute coordinates." << endl;
-        first = new atom;
+        first = World::get()->createAtom();
         first->x.AskPosition(mol->cell_size, false);
         first->type = periode->AskElement();  // give type
@@ -84 +85 @@
 
       case 'b': // relative coordinates of atom wrt to reference point
-        first = new atom;
+        first = World::get()->createAtom();
         valid = true;
         do {
@@ -100 +101 @@
 
       case 'c': // relative coordinates of atom wrt to already placed atom
-        first = new atom;
+        first = World::get()->createAtom();
         valid = true;
         do {
@@ -116 +117 @@
 
     case 'd': // two atoms, two angles and a distance
-        first = new atom;
+        first = World::get()->createAtom();
         valid = true;
         do {
@@ -216 +217 @@
 
       case 'e': // least square distance position to a set of atoms
-        first = new atom;
+        first = World::get()->createAtom();
         atoms = new (Vector*[128]);
         valid = true;
@@ -238 +239 @@
           mol->AddAtom(first);  // add to molecule
         } else {
-          delete first;
+          World::get()->destroyAtom(first);
           Log() << Verbose(0) << "Please enter at least two vectors!\n";
         }
@@ -736 +737 @@
         Log() << Verbose(0) << "New element by atomic number Z: ";
         cin >> Z;
-        first->type = periode->FindElement(Z);
+        first->setType(Z);
         Log() << Verbose(0) << "Atom " << first->nr << "'s element is " << first->type->name << "." << endl;
       }
@@ -781 +782 @@
         x.AddVector(&y); // per factor one cell width further
         for (int k=count;k--;) { // go through every atom of the original cell
-          first = new atom(); // create a new body
+          first = World::get()->createAtom(); // create a new body
           first->x.CopyVector(vectors[k]);  // use coordinate of original atom
           first->x.AddVector(&x);     // translate the coordinates