Changeset ea7176 for src/Legacy/oldmenu.cpp

Timestamp:

Mar 19, 2010, 1:29:01 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:

e0b6fd

Parents:

80c63d

Message:

FIX: Made AtomCount a Cacheable so that the number of atoms in a molecule will always be correct

All unittests working.
All Complete testcases fail.

File:

• src/Legacy/oldmenu.cpp (modified) (4 diffs)

src/Legacy/oldmenu.cpp

@@ -757 +757 @@
     cin >> faktor;
 
-    mol->CountAtoms(); // recount atoms
-    if (mol->AtomCount != 0) {  // if there is more than none
-      count = mol->AtomCount;  // is changed becausing of adding, thus has to be stored away beforehand
+    if (mol->getAtomCount() != 0) {  // if there is more than none
+      count = mol->getAtomCount();  // is changed becausing of adding, thus has to be stored away beforehand
       Elements = new element *[count];
       vectors = new Vector *[count];
@@ -1026 +1025 @@
   // generate some KeySets
   Log() << Verbose(0) << "Generating KeySets." << endl;
-  KeySet TestSets[mol->AtomCount+1];
+  KeySet TestSets[mol->getAtomCount()+1];
   i=1;
   for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
@@ -1038 +1037 @@
   molecule::const_iterator iter = mol->begin();
   if (iter != mol->end()) {
-    test = TestSets[mol->AtomCount-1].insert((*iter)->nr);
+    test = TestSets[mol->getAtomCount()-1].insert((*iter)->nr);
     if (test.second) {
       Log() << Verbose(1) << "Insertion worked?!" << endl;
@@ -1054 +1053 @@
   // insert KeySets into Subgraphs
   Log() << Verbose(0) << "Inserting KeySets into Subgraph class." << endl;
-  for (int j=0;j<mol->AtomCount;j++) {
+  for (int j=0;j<mol->getAtomCount();j++) {
     Subgraphs.insert(GraphPair (TestSets[j],pair<int, double>(counter++, 1.)));
   }
   Log() << Verbose(0) << "Testing insertion of already present item in Subgraph." << endl;
   GraphTestPair test2;
-  test2 = Subgraphs.insert(GraphPair (TestSets[mol->AtomCount],pair<int, double>(counter++, 1.)));
+  test2 = Subgraphs.insert(GraphPair (TestSets[mol->getAtomCount()],pair<int, double>(counter++, 1.)));
   if (test2.second) {
     Log() << Verbose(1) << "Insertion worked?!" << endl;