Changeset a6d6a9 for src

Timestamp:

Jul 21, 2010, 2:36:38 PM (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:

add42a

Parents:

d03bb1

Message:

Added explicit instantiation and fixed some bug for formula class

Location:

src

Files:

• Formula.cpp (modified) (7 diffs)
• Formula.hpp (modified) (3 diffs)

src/Formula.cpp

@@ -45 +45 @@
   stringstream sstr;
   for(const_reverse_iterator iter=rbegin();iter!=rend();++iter){
-    sstr << (*iter).first->symbol << (*iter).second;
+    sstr << (*iter).first->symbol;
+    if((*iter).second>1)
+      sstr << (*iter).second;
   }
   return sstr.str();
@@ -99 +101 @@
 }
 
-unsigned int Formula::getElementCount(){
+unsigned int Formula::getElementCount() const{
   return numElements;
 }
@@ -183 +185 @@
 }
 
-const unsigned int &Formula::operator[](const element *element) const{
+const unsigned int Formula::operator[](const element *element) const{
   ASSERT(element,"Invalid pointer in access of Formula");
   return operator[](element->getNumber());
 }
 
-const unsigned int &Formula::operator[](atomicNumber_t Z) const{
-  ASSERT(Z>0,"Invalid atomic Number");
-  ASSERT(World::getInstance().getPeriode()->FindElement(Z),"No Element with this number in Periodentafel");
-  elementCounts.resize(Z);   // No-op when we already have the right size
+const unsigned int Formula::operator[](atomicNumber_t Z) const{
+  ASSERT(Z>0,"Invalid atomic Number");
+  ASSERT(World::getInstance().getPeriode()->FindElement(Z),"No Element with this number in Periodentafel");
+  if(elementCounts.size()<Z)
+    return 0;
   return elementCounts[Z-1]; // atomic numbers start at 1
 }
 
-const unsigned int &Formula::operator[](string shorthand) const{
+const unsigned int Formula::operator[](string shorthand) const{
   element * element = World::getInstance().getPeriode()->FindElement(shorthand);
   return operator[](element);
@@ -263 +266 @@
 {
   ASSERT(pos<=set->size(),"invalid position in iterator construction");
-  while(pos<set->size() && (*set)[pos]!=0) ++pos;
-}
+  while(pos<set->size() && (*set)[pos]==0) ++pos;
+}
+
+template <class result_type>
+Formula::_iterator<result_type>::_iterator(const _iterator &rhs) :
+  set(rhs.set),pos(rhs.pos)
+{}
 
 template <class result_type>
@@ -293 +301 @@
 Formula::_iterator<result_type>::operator++(){
   ASSERT(pos!=set->size(),"Incrementing Formula::iterator beyond end");
-  while(pos<set->size() && (*set)[pos]!=0) ++pos;
+  pos++;
+  while(pos<set->size() && (*set)[pos]==0) ++pos;
   return *this;
+}
+
+template <class result_type>
+Formula::_iterator<result_type>
+Formula::_iterator<result_type>::operator++(int){
+  Formula::_iterator<result_type> retval = *this;
+  ++(*this);
+  return retval;
 }
 
@@ -300 +317 @@
 Formula::_iterator<result_type>
 Formula::_iterator<result_type>::operator--(){
-  ASSERT(pos!=0,"Decrementing Formula::iterator beyobd begin");
-  while(pos>0 && (*set)[pos]!=0) ++pos;
+  ASSERT(pos!=0,"Decrementing Formula::iterator beyond begin");
+  pos--;
+  while(pos>0 && (*set)[pos]==0) --pos;
   return *this;
+}
+
+template <class result_type>
+Formula::_iterator<result_type>
+Formula::_iterator<result_type>::operator--(int){
+  Formula::_iterator<result_type> retval = *this;
+  --(*this);
+  return retval;
 }
 
@@ -324 +350 @@
 }
 
+// explicit instantiation of all iterator template methods
+// this is quite ugly, but there is no better way unless we expose iterator implementation
+
+// instantiate Formula::iterator
+template Formula::_iterator<Formula::value_type>::_iterator(set_t&);
+template Formula::_iterator<Formula::value_type>::_iterator(set_t&,size_t);
+template Formula::_iterator<Formula::value_type>::_iterator(const Formula::_iterator<Formula::value_type>&);
+template Formula::_iterator<Formula::value_type>::~_iterator();
+template Formula::_iterator<Formula::value_type> &Formula::_iterator<Formula::value_type>::operator=(const _iterator &);
+template bool Formula::_iterator<Formula::value_type>::operator==(const _iterator&);
+template bool Formula::_iterator<Formula::value_type>::operator!=(const _iterator&);
+template Formula::_iterator<Formula::value_type> Formula::_iterator<Formula::value_type>::operator++();
+template Formula::_iterator<Formula::value_type> Formula::_iterator<Formula::value_type>::operator++(int);
+template Formula::_iterator<Formula::value_type> Formula::_iterator<Formula::value_type>::operator--();
+template Formula::_iterator<Formula::value_type> Formula::_iterator<Formula::value_type>::operator--(int);
+template Formula::value_type Formula::_iterator<Formula::value_type>::operator*();
+template Formula::value_type *Formula::_iterator<Formula::value_type>::operator->();
+
+// instantiate Formula::const_iterator
+template Formula::_iterator<const Formula::value_type>::_iterator(set_t&);
+template Formula::_iterator<const Formula::value_type>::_iterator(set_t&,size_t);
+template Formula::_iterator<const Formula::value_type>::_iterator(const Formula::_iterator<const Formula::value_type>&);
+template Formula::_iterator<const Formula::value_type>::~_iterator();
+template Formula::_iterator<const Formula::value_type> &Formula::_iterator<const Formula::value_type>::operator=(const _iterator &);
+template bool Formula::_iterator<const Formula::value_type>::operator==(const _iterator&);
+template bool Formula::_iterator<const Formula::value_type>::operator!=(const _iterator&);
+template Formula::_iterator<const Formula::value_type> Formula::_iterator<const Formula::value_type>::operator++();
+template Formula::_iterator<const Formula::value_type> Formula::_iterator<const Formula::value_type>::operator++(int);
+template Formula::_iterator<const Formula::value_type> Formula::_iterator<const Formula::value_type>::operator--();
+template Formula::_iterator<const Formula::value_type> Formula::_iterator<const Formula::value_type>::operator--(int);
+template const Formula::value_type Formula::_iterator<const Formula::value_type>::operator*();
+template const Formula::value_type *Formula::_iterator<const Formula::value_type>::operator->();
+
 /********************** I/O of Formulas ************************************************/
 

src/Formula.hpp

@@ -34 +34 @@
     _iterator(set_t&);
     _iterator(set_t&,size_t);
+    _iterator(const _iterator &rhs);
     ~_iterator();
     _iterator   &operator=(const _iterator &);
@@ -65 +66 @@
   bool checkOut(std::ostream*) const;
 
-  unsigned int getElementCount();
+  unsigned int getElementCount() const;
   bool hasElement(const element*)       const;
   bool hasElement(atomicNumber_t)       const;
@@ -84 +85 @@
   // only const versions, because someone might try to increment a previously
   // not set element
-  const unsigned int &operator[](const element*) const;
-  const unsigned int &operator[](atomicNumber_t) const;
-  const unsigned int &operator[](std::string)    const;
+  const unsigned int operator[](const element*) const;
+  const unsigned int operator[](atomicNumber_t) const;
+  const unsigned int operator[](std::string)    const;
 
   bool operator==(const Formula&) const;