Changeset 0dc86e2

Timestamp:

Aug 26, 2010, 9:34:49 AM (15 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:

9e7813

Parents:

5cd333c

Message:

Removed unused AtomNo parameter in atom::OutputMPQCLine()

Location:

src

Files:

• Parser/MpqcParser.cpp (modified) (4 diffs)
• atom.cpp (modified) (1 diff)
• atom.hpp (modified) (1 diff)
• config.cpp (modified) (3 diffs)

src/Parser/MpqcParser.cpp

@@ -67 +67 @@
 void MpqcParser::saveSimple(ostream *file)
 {
-  int AtomNo = 0;
   Vector center;
   vector<atom *> allatoms = World::getInstance().getAllAtoms();
@@ -99 +98 @@
     // output of atoms
     for (vector<atom *>::iterator AtomRunner = allatoms.begin(); AtomRunner != allatoms.end(); ++AtomRunner) {
-      (*AtomRunner)->OutputMPQCLine(file, &center, &AtomNo);
+      (*AtomRunner)->OutputMPQCLine(file, &center);
     }
     *file << "\t}" << endl;
@@ -115 +114 @@
 void MpqcParser::saveHessian(ostream *file)
 {
-  int AtomNo = 0;
   Vector center;
   vector<atom *> allatoms = World::getInstance().getAllAtoms();
@@ -146 +144 @@
     // output of atoms
     for (vector<atom *>::iterator AtomRunner = allatoms.begin(); AtomRunner != allatoms.end(); ++AtomRunner) {
-      (*AtomRunner)->OutputMPQCLine(file, &center, &AtomNo);
+      (*AtomRunner)->OutputMPQCLine(file, &center);
     }
     *file << "\t}" << endl;

src/atom.cpp

@@ -258 +258 @@
  * \param *AtomNo pointer to atom counter that is increased by one
  */
-void atom::OutputMPQCLine(ostream * const out, const Vector *center, int *AtomNo = NULL) const
+void atom::OutputMPQCLine(ostream * const out, const Vector *center) const
 {
   Vector recentered(getPosition());
   recentered -= *center;
   *out << "\t\t" << getType()->getSymbol() << " [ " << recentered[0] << "\t" << recentered[1] << "\t" << recentered[2] << " ]" << endl;
-  if (AtomNo != NULL)
-    *AtomNo++;
 };
 

src/atom.hpp

@@ -57 +57 @@
   bool OutputTrajectory(ofstream * const out, const int *ElementNo, int *AtomNo, const int step) const;
   bool OutputTrajectoryXYZ(ofstream * const out, const int step) const;
-  void OutputMPQCLine(ostream * const out, const Vector *center, int *AtomNo) const;
+  void OutputMPQCLine(ostream * const out, const Vector *center) const;
 
   void InitComponentNr();

src/config.cpp

@@ -747 +747 @@
 bool config::SaveMPQC(const char * const filename, const molecule * const mol) const
 {
-  int AtomNo = -1;
   Vector *center = NULL;
   ofstream *output = NULL;
@@ -780 +779 @@
     center = mol->DetermineCenterOfAll();
     // output of atoms
-    AtomNo = 0;
-    mol->ActOnAllAtoms( &atom::OutputMPQCLine, (ostream * const) output, (const Vector *)center, &AtomNo );
+    mol->ActOnAllAtoms( &atom::OutputMPQCLine, (ostream * const) output, (const Vector *)center);
     delete(center);
     *output << "\t}" << endl;
@@ -822 +820 @@
     center = mol->DetermineCenterOfAll();
     // output of atoms
-    AtomNo = 0;
-    mol->ActOnAllAtoms( &atom::OutputMPQCLine, (ostream * const) output, (const Vector *)center, &AtomNo );
+    mol->ActOnAllAtoms( &atom::OutputMPQCLine, (ostream * const) output, (const Vector *)center);
     delete(center);
     *output << "\t}" << endl;