Changeset a58c16 for src/Parameters


Ignore:
Timestamp:
Jul 24, 2015, 4:44:35 PM (9 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:
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)
Message:

Replaced World::getAllAtoms() by const version where possible.

Location:
src/Parameters
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • src/Parameters/Specifics/Value_atom.cpp

    rf01769 ra58c16  
    3838
    3939#include "Atom/atom.hpp"
     40#include "Descriptors/AtomNameDescriptor.hpp"
    4041#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 }
    5542
    5643template <>
    5744bool Value<const atom *>::isValidAsString(const std::string &_value) const throw(ParameterValidatorException)
    5845{
    59   return (FindAtomByName(_value) != NULL);
     46  return (!const_cast<const World &>(World::getInstance()).getAllAtoms(AtomByName(_value)).empty());
    6047}
    6148
     
    6956void Value<const atom *>::setAsString(const std::string &_value) throw(ParameterException)
    7057{
    71   const atom * temp = FindAtomByName(_value);
     58  const atom * temp = *(const_cast<const World &>(World::getInstance()).
     59      getAllAtoms(AtomByName(_value)).begin());
    7260  if (temp != NULL)
    7361    set(temp);
  • src/Parameters/Validators/Specific/TimeStepPresentValidator.cpp

    rf01769 ra58c16  
    4444{
    4545  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();
    4951    if (sizeTrajectory > maxTime)
    5052      maxTime = sizeTrajectory;
Note: See TracChangeset for help on using the changeset viewer.