Changeset fac58f for src/Parser/XyzParser.cpp

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:

f3b597

Parents:

99db9b

git-author:

Frederik Heber <heber@…> (06/02/15 08:52:11)

git-committer:

Frederik Heber <heber@…> (07/24/15 16:44:35)

Message:

Converted FormatParser::save() to using vector of const atom ptrs.

• required to change all save() functions in all parsers.

File:

• src/Parser/XyzParser.cpp (modified) (3 diffs)

src/Parser/XyzParser.cpp

@@ -166 +166 @@
  * \param atoms atoms to store
  */
-void FormatParser< xyz >::save(ostream* file, const std::vector<atom *> &atoms) {
+void FormatParser< xyz >::save(
+    ostream* file,
+    const std::vector<const atom *> &atoms) {
   LOG(2, "DEBUG: Saving changes to xyz.");
 
@@ -172 +174 @@
   size_t min_trajectories = std::numeric_limits<size_t>::max();
   size_t max_trajectories = std::numeric_limits<size_t>::min();
-  for (std::vector<atom *>::const_iterator iter = atoms.begin();
+  for (std::vector<const atom *>::const_iterator iter = atoms.begin();
       iter != atoms.end();
       ++iter) {
@@ -206 +208 @@
     *file << atoms.size() << endl << "\t" << comment << endl;
 
-    for(vector<atom*>::const_iterator it = atoms.begin(); it != atoms.end(); it++) {
+    for(vector<const atom*>::const_iterator it = atoms.begin(); it != atoms.end(); it++) {
       *file << (*it)->getType()->getSymbol();
       *file << "\t" << printCoordinate((*it)->atStep(0, step));