Changeset 42af9e for src/builder.cpp

Timestamp:

May 31, 2010, 2:33:11 PM (15 years ago)

Author:

Frederik Heber <heber@…>

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:

1024cb

Parents:

920c70

git-author:

Frederik Heber <heber@…> (05/31/10 14:27:12)

git-committer:

Frederik Heber <heber@…> (05/31/10 14:33:11)

Message:

MEMFIXES: no more default saving/loading of element's db, config::SaveTREMOLO(), molecule::CreateMappingLabelsToConfigSequence()

• ParseCommandLineOptions() - loading element's db only when path was given
• main() - default storing at end removed, should be handled by config::~config()
• config::SaveTREMOLO() - LocalNotoGlobalNoMap is now an STL map, id must not be continuous, so old way is very error-prone
• molecule::CreateMappingLabelsToConfigSequence() - don't delete SortIndex (is done in FragmentMolecule)
• molecule::FragmentMolecule() - dont' delete FragmentList in the block
• testsuite-simple_configuration.at - removing atoms around sphere is not broken anymore, changed testsuite accordingly.

Signed-off-by: Frederik Heber <heber@…>

File:

• src/builder.cpp (modified) (4 diffs)

src/builder.cpp ¶

@@ -1513 +1513 @@
   molecule *mol = NULL;
   string BondGraphFileName("\n");
-  strncpy(configuration.databasepath, LocalPath, MAXSTRINGSIZE-1);
+  bool DatabasePathGiven = false;
 
   if (argc > 1) { // config file specified as option
@@ -1557 +1557 @@
               DoLog(0) && (Log() << Verbose(0) << "Using " << argv[argptr] << " as elements database." << endl);
               strncpy (configuration.databasepath, argv[argptr], MAXSTRINGSIZE-1);
+              DatabasePathGiven = true;
               argptr+=1;
             }
@@ -1600 +1601 @@
 
     // 3a. Parse the element database
-    if (periode->LoadPeriodentafel(configuration.databasepath)) {
-      DoLog(0) && (Log() << Verbose(0) << "Element list loaded successfully." << endl);
-      //periode->Output();
-    } else {
-      DoLog(0) && (Log() << Verbose(0) << "Element list loading failed." << endl);
-      return 1;
-    }
+    if (DatabasePathGiven)
+      if (periode->LoadPeriodentafel(configuration.databasepath)) {
+        DoLog(0) && (Log() << Verbose(0) << "Element list loaded successfully." << endl);
+        //periode->Output();
+      } else {
+        DoLog(0) && (Log() << Verbose(0) << "Element list loading failed." << endl);
+        return 1;
+      }
     // 3b. Find config file name and parse if possible, also BondGraphFileName
     if (argv[1][0] != '-') {
@@ -2522 +2524 @@
     Log() << Verbose(0) << "Saving to " << ConfigFileName << "." << endl;
     World::getInstance().getConfig()->SaveAll(ConfigFileName, World::getInstance().getPeriode(), World::getInstance().getMolecules());
-    if(World::getInstance().getPeriode()->StorePeriodentafel(configuration->databasepath))
-        Log() << Verbose(0) << "Saving of elements.db successful." << endl;
-
-    else
-        Log() << Verbose(0) << "Saving of elements.db failed." << endl;
 
   // free the new argv