Changeset a58c16 for src/Parameters
- Timestamp:
- Jul 24, 2015, 4:44:35 PM (9 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:
- 99db9b
- Parents:
- f01769
- git-author:
- Frederik Heber <heber@…> (06/01/15 19:16:02)
- git-committer:
- Frederik Heber <heber@…> (07/24/15 16:44:35)
- Location:
- src/Parameters
- Files:
-
- 2 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Parameters/Specifics/Value_atom.cpp
rf01769 ra58c16 38 38 39 39 #include "Atom/atom.hpp" 40 #include "Descriptors/AtomNameDescriptor.hpp" 40 41 #include "World.hpp" 41 42 static const atom * FindAtomByName(const std::string &_name)43 {44 const atom * _atom = NULL;45 const World::AtomComposite atoms = World::getInstance().getAllAtoms();46 for (World::AtomComposite::const_iterator atomiter = atoms.begin();47 atomiter != atoms.end(); ++atomiter) {48 if ((*atomiter)->getName() == _name) {49 _atom = *atomiter;50 break;51 }52 }53 return _atom;54 }55 42 56 43 template <> 57 44 bool Value<const atom *>::isValidAsString(const std::string &_value) const throw(ParameterValidatorException) 58 45 { 59 return ( FindAtomByName(_value) != NULL);46 return (!const_cast<const World &>(World::getInstance()).getAllAtoms(AtomByName(_value)).empty()); 60 47 } 61 48 … … 69 56 void Value<const atom *>::setAsString(const std::string &_value) throw(ParameterException) 70 57 { 71 const atom * temp = FindAtomByName(_value); 58 const atom * temp = *(const_cast<const World &>(World::getInstance()). 59 getAllAtoms(AtomByName(_value)).begin()); 72 60 if (temp != NULL) 73 61 set(temp); -
src/Parameters/Validators/Specific/TimeStepPresentValidator.cpp
rf01769 ra58c16 44 44 { 45 45 size_t maxTime = 0; 46 std::vector<atom*> AllAtoms = World::getInstance().getAllAtoms(); 47 for(std::vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) { 48 size_t sizeTrajectory = (dynamic_cast<AtomInfo *>(*AtomRunner))->getTrajectorySize(); 46 std::vector<const atom*> AllAtoms = const_cast<const World &>(World::getInstance()). 47 getAllAtoms(); 48 for(std::vector<const atom*>::const_iterator AtomRunner = AllAtoms.begin(); 49 AtomRunner != AllAtoms.end(); ++AtomRunner) { 50 size_t sizeTrajectory = (dynamic_cast<const AtomInfo *>(*AtomRunner))->getTrajectorySize(); 49 51 if (sizeTrajectory > maxTime) 50 52 maxTime = sizeTrajectory;
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