Changeset c743f8 for src

Timestamp:

Aug 18, 2010, 2:09:58 PM (14 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

bc8a41

Parents:

7329c3

Message:

Removed some more invocations of ActOnAllAtoms

Location:

src

Files:

• molecule_dynamics.cpp (modified) (1 diff)
• molecule_fragmentation.cpp (modified) (1 diff)
• molecule_graph.cpp (modified) (2 diffs)

src/molecule_dynamics.cpp

@@ -504 +504 @@
 
   // check whether we have sufficient space in Trajectories for each atom
-  ActOnAllAtoms( &atom::ResizeTrajectory, MaxSteps );
+  for_each(atoms.begin(),atoms.end(),bind2nd(mem_fun(&atom::ResizeTrajectory),MaxSteps));
   // push endstep to last one
-  ActOnAllAtoms( &atom::CopyStepOnStep, MaxSteps, endstep );
+  for_each(atoms.begin(),atoms.end(),boost::bind(&atom::CopyStepOnStep,_1,MaxSteps,endstep));
   endstep = MaxSteps;
 

src/molecule_fragmentation.cpp

@@ -803 +803 @@
   DoLog(1) && (Log() << Verbose(1) << "Writing OrderAtSite " << ORDERATSITEFILE << " ... " << endl);
   if (file.good()) {
-    ActOnAllAtoms( &atom::OutputOrder, &file );
+    for_each(atoms.begin(),atoms.end(),bind2nd(mem_fun(&atom::OutputOrder), &file));
     file.close();
     DoLog(1) && (Log() << Verbose(1) << "done." << endl);

src/molecule_graph.cpp

@@ -213 +213 @@
 
     // output bonds for debugging (if bond chain list was correctly installed)
-    ActOnAllAtoms( &atom::OutputBondOfAtom );
+    for_each(atoms.begin(),atoms.end(),mem_fun(&atom::OutputBondOfAtom));
   } else
     DoLog(1) && (Log() << Verbose(1) << "AtomCount is " << getAtomCount() << ", thus no bonds, no connections!." << endl);
@@ -631 +631 @@
 {
   DoLog(1) && (Log() << Verbose(1) << "Final graph info for each atom is:" << endl);
-  ActOnAllAtoms( &atom::OutputGraphInfo );
+  for_each(atoms.begin(),atoms.end(),mem_fun(&atom::OutputGraphInfo));
 }
 ;