Changeset ee86a0

Timestamp:

Jul 22, 2010, 2:07:55 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:

dc11c9

Parents:

23761b

Message:

Simplyfied formula parsing using range objects

File:

• src/Formula.cpp (modified) (3 diffs)

src/Formula.cpp

@@ -14 +14 @@
 #include "element.hpp"
 #include "Helpers/Assert.hpp"
+#include "Helpers/Range.hpp"
 
 using namespace std;
@@ -53 +54 @@
 }
 
-// quick function used for parsing
-bool isInRange(pair<char,char> range,char character){
-  return range.first<=character && character<=range.second;
-}
-
 void Formula::fromString(const std::string &formula) throw(ParseError){
   // some constants needed for parsing... Assumes ASCII, change if other encodings are used
-  static const pair<char,char> CapitalLetters = make_pair('A','Z');
-  static const pair<char,char> SmallLetters = make_pair('a','z');
-  static const pair<char,char> Numbers = make_pair('0','9');
+  static const range<char> CapitalLetters = makeRange('A',static_cast<char>('Z'+1));
+  static const range<char> SmallLetters = makeRange('a',static_cast<char>('z'+1));
+  static const range<char> Numbers = makeRange('0',static_cast<char>('9'+1));
   // clean the formula
   clear();
@@ -69 +65 @@
     string shorthand;
     // Atom names start with a capital letter
-    if(!isInRange(CapitalLetters,(*it)))
+    if(!CapitalLetters.isInRange(*it))
       throw(ParseError(__FILE__,__LINE__));
     shorthand+=(*it++);
     // the rest of the name follows
-    while(it!=end && isInRange(SmallLetters,(*it)))
+    while(it!=end && SmallLetters.isInRange(*it))
       shorthand+=(*it++);
     // now we can count the occurences
     int count = 0;
-    while(it!=end && isInRange(Numbers,(*it)))
+    while(it!=end && Numbers.isInRange(*it))
       count = (count*10) + ((*it++)-Numbers.first);
     // one is implicit