Changeset 47ed3d for src/Element

Timestamp:

Apr 4, 2012, 11:30:11 AM (13 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:

ed26ae

Parents:

03a589

git-author:

Frederik Heber <heber@…> (03/26/12 07:48:22)

git-committer:

Frederik Heber <heber@…> (04/04/12 11:30:11)

Message:

Removed some old output functions in element, Formula, and molecule.

• This is preparatory for refactoring element into a more general concept that can contain both chemical and derived elements suitable for empirical potential parametrization storage.
• Removed functions in element: Output(), Checkout().
• Removed function Formula::checkOut().
• Removed function molecule::Checkout().
• functionality added to periodentafel::OutputElement().

Location:

src/Element

Files:

• element.cpp (modified) (1 diff)
• element.hpp (modified) (1 diff)
• periodentafel.cpp (modified) (3 diffs)
• periodentafel.hpp (modified) (1 diff)

src/Element/element.cpp ¶

@@ -104 +104 @@
 }
 
-/** Prints element data to \a *out.
- * \param *out outstream
- */
-bool element::Output(ostream * const out) const
-{ 
-  if (out != NULL) {
-    *out << name << "\t" << symbol << "\t" << period << "\t" << group << "\t" << block << "\t" << Z << "\t" << mass << "\t" << CovalentRadius << "\t" << VanDerWaalsRadius << endl;
-    //*out << Z << "\t"  << fixed << setprecision(11) << showpoint << mass << "g/mol\t" << name << "\t" << symbol << "\t" << endl;
-    return true;
-  } else
-    return false;
-};
-
-/** Prints element data to \a *out.
- * \param *out outstream
- * \param No  cardinal number of element
- * \param NoOfAtoms total number of atom of this element type
- */
-bool element::Checkout(ostream * const out, const int Number, const int NoOfAtoms) const
-{ 
-  if (out != NULL) {
-    *out << "Ion_Type" << Number << "\t" << NoOfAtoms << "\t" << Z << "\t1.0\t3\t3\t" << fixed << setprecision(11) << showpoint << mass << "\t" << name << "\t" << symbol <<endl;
-    return true;
-  } else
-    return false;
-};
-
 atomicNumber_t element::getNumber() const{
   return Z;

src/Element/element.hpp ¶

@@ -59 +59 @@
     void setName(const std::string &temp);
 
-    //> print element entries to screen
-    bool Output(std::ostream * const out) const;
-    bool Checkout(std::ostream * const out, const int No, const int NoOfAtoms) const;
-
     bool operator==(const element &other) const;
 

src/Element/periodentafel.cpp ¶

@@ -181 +181 @@
 }
 
+/** Prints element data to \a *out.
+ * \param *out outstream
+ */
+void periodentafel::OutputElement(ostream * const out, const element *elem) const
+{
+  *out << elem->getName() << "\t";
+  *out << elem->getSymbol() << "\t";
+  *out << elem->getAtomicNumber() << "\t";
+  *out << elem->getMass() << "\t";
+  *out << elem->getCovalentRadius() << "\t";
+  *out << elem->getVanDerWaalsRadius() << std::endl;
+  //*out << elem->getSymbol() << "\t"  << fixed << setprecision(11) << showpoint << elem->getMass() << "g/mol\t" << elem->getName() << "\t" << elem->getSymbol() << "\t" << endl;
+};
+
+
 /** Prints period table to given stream.
  * \param output stream
@@ -186 +201 @@
 bool periodentafel::Output(ostream * const output) const
 {
-  bool result = true;
   if (output != NULL) {
-    for(const_iterator iter=elements.begin(); iter !=elements.end();++iter){
-      result = result && (*iter).second->Output(output);
-    }
-    return result;
-  } else
-    return false;
-};
+    for(elementSet::const_iterator iter = elements.begin(); iter != elements.end(); ++iter) {
+      OutputElement(output, iter->second);
+    }
+    return true;
+  }
+  return false;
+}
 
 /** Scan periodentafel contents from internal databases.
@@ -612 +626 @@
     f << header2 << endl;
     for(const_iterator iter=elements.begin();iter!=elements.end();++iter){
-         result = result && (*iter).second->Output(&f);
+      OutputElement(&f, iter->second);
     }
     f.close();

src/Element/periodentafel.hpp ¶

@@ -57 +57 @@
   reverse_iterator rend() const;
   bool Output(std::ostream * const output) const;
+  void OutputElement(std::ostream * const output, const element *elem) const;
   bool LoadPeriodentafel(const char * const path);
   bool StorePeriodentafel(const char * const path) const;