- Timestamp:
- Jun 21, 2010, 2:06:43 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:
- d3dff06
- Parents:
- 61b5f0
- git-author:
- Frederik Heber <heber@…> (06/21/10 14:04:36)
- git-committer:
- Frederik Heber <heber@…> (06/21/10 14:06:43)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/periodentafel.cpp
r61b5f0 rf34c23 32 32 periodentafel::periodentafel() 33 33 { 34 bool status = true; 35 status = LoadElementsDatabase(new stringstream(elementsDB,ios_base::in)); 36 ASSERT(status, "General element initialization failed"); 37 status = LoadValenceDatabase(new stringstream(valenceDB,ios_base::in)); 38 ASSERT(status, "Valence entry of element initialization failed"); 39 status = LoadOrbitalsDatabase(new stringstream(orbitalsDB,ios_base::in)); 40 ASSERT(status, "Orbitals entry of element initialization failed"); 41 status = LoadHBondAngleDatabase(new stringstream(HbondangleDB,ios_base::in)); 42 ASSERT(status, "HBond angle entry of element initialization failed"); 43 status = LoadHBondLengthsDatabase(new stringstream(HbonddistanceDB,ios_base::in)); 44 ASSERT(status, "HBond distance entry of element initialization failed"); 34 { 35 stringstream input(elementsDB,ios_base::in); 36 bool status = LoadElementsDatabase(&input); 37 ASSERT(status, "General element initialization failed"); 38 } 39 { 40 stringstream input(valenceDB,ios_base::in); 41 bool status = LoadValenceDatabase(&input); 42 ASSERT(status, "Valence entry of element initialization failed"); 43 } 44 { 45 stringstream input(orbitalsDB,ios_base::in); 46 bool status = LoadOrbitalsDatabase(&input); 47 ASSERT(status, "Orbitals entry of element initialization failed"); 48 } 49 { 50 stringstream input(HbondangleDB,ios_base::in); 51 bool status = LoadHBondAngleDatabase(&input); 52 ASSERT(status, "HBond angle entry of element initialization failed"); 53 } 54 { 55 stringstream input(HbonddistanceDB,ios_base::in); 56 bool status = LoadHBondLengthsDatabase(&input); 57 ASSERT(status, "HBond distance entry of element initialization failed"); 58 } 45 59 }; 46 60
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