Changeset 83f176 for src/element.cpp

Timestamp:

Aug 19, 2010, 3:23:37 PM (15 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, Candidate_v1.7.0, 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:

2a7457

Parents:

1ee380f

git-author:

Frederik Heber <heber@…> (08/17/10 17:21:25)

git-committer:

Frederik Heber <heber@…> (08/19/10 15:23:37)

Message:

Made all member variables of class element private, added accessor functions and periodentafel is friend.

File:

• src/element.cpp (modified) (4 diffs)

src/element.cpp

@@ -22 +22 @@
 #include <fstream>
 
+#include "Helpers/Assert.hpp"
 #include "element.hpp"
 
@@ -107 +108 @@
 }
 
+double element::getMass() const
+{
+  return mass;
+}
+
+double element::getCovalentRadius() const
+{
+  return CovalentRadius;
+}
+
+double element::getVanDerWaalsRadius() const
+{
+  return VanDerWaalsRadius;
+}
+
+int element::getAtomicNumber() const
+{
+  return Z;
+}
+
+double element::getValence() const
+{
+  return Valence;
+}
+
+int element::getNoValenceOrbitals() const
+{
+  return NoValenceOrbitals;
+}
+
+double element::getHBondDistance(const int i) const
+{
+  ASSERT((i>=0) && (i<3), "Access to element::HBondDistance out of bounds.");
+  return HBondDistance[i];
+}
+
+double element::getHBondAngle(const int i) const
+{
+  ASSERT((i>=0) && (i<3), "Access to element::HBondAngle out of bounds.");
+  return HBondAngle[i];
+}
+
 string &element::getSymbol(){
   return symbol;
@@ -113 +156 @@
 const string &element::getSymbol() const{
   return symbol;
+}
+
+void element::setSymbol(const std::string &temp)
+{
+  symbol = temp;
 }
 
@@ -123 +171 @@
 }
 
+void element::setName(const std::string &temp)
+{
+  name = temp;
+}
+
 std::ostream &operator<<(std::ostream &ost,const element &elem){
   ost << elem.getName() << "(" << elem.getNumber() << ")";