Changeset fd5440 for src/Potentials/Particles/Particle.cpp

Timestamp:

May 7, 2016, 7:03:56 AM (9 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_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:

fdfc52

Parents:

75237f

git-author:

Frederik Heber <heber@…> (02/28/16 14:35:39)

git-committer:

Frederik Heber <heber@…> (05/07/16 07:03:56)

Message:

FIX: Particle's member variables are now public and fixes to stream functions.

File:

• src/Potentials/Particles/Particle.cpp (modified) (7 diffs)

src/Potentials/Particles/Particle.cpp

@@ -82 +82 @@
 std::string Particle::findFreeName(
     const periodentafel &_periode,
-    const atomicNumber_t &_number) const
+    const atomicNumber_t &_number)
 {
   const element *e = _periode.FindElement(_number);
@@ -92 +92 @@
   std::string returnname;
   while(!FoundFlag) {
-    returnname = e->getSymbol()+toString(index);
+    returnname = e->getSymbol()+toString(index++);
     FoundFlag = !ParticleRegistry::getInstance().isPresentByName(returnname);
   }
@@ -133 +133 @@
   ost << ",\tfree=" << dof;
   ost << ",\tcharge=" << charge;
-  ost << std::endl;
+  ost << ";";
 }
 
@@ -159 +159 @@
   const size_t colonpos = linestring.find(":");
   if ((strBegin == std::string::npos) || (colonpos == std::string::npos) ||
-      (linestring.substr(strBegin, colonpos-1) != std::string("particle")))
+      (linestring.substr(strBegin, colonpos-strBegin) != std::string("particle")))
     throw SerializablePotentialMissingValueException()
         << SerializablePotentialKey(std::string("particle"));
@@ -166 +166 @@
   typedef boost::tokenizer<boost::char_separator<char> > tokenizer;
   boost::char_separator<char> pairsep(",\t ;");
-  boost::char_separator<char> keyvaluesep("=");
   std::string remainderstring(linestring.substr(colonpos+1));
   tokenizer tokens(remainderstring, pairsep); //skip colon
@@ -174 +173 @@
     tok_iter != tokens.end(); ++tok_iter) {
     const std::string &keyvalue = *tok_iter;
-    tokenizer keyvaluetoken(keyvalue, keyvaluesep);
-    tokenizer::iterator keyvalue_iter = keyvaluetoken.begin();
-    const std::string &key = *keyvalue_iter;
-    const std::string &value = *keyvalue_iter;
+    const size_t equalitypos = keyvalue.find("=");
+    const std::string key = keyvalue.substr(0,equalitypos);
+    const std::string value = keyvalue.substr(equalitypos+1);
 
     const size_t index = lookupParameterName(key);
+
+    if (equalitypos == std::string::npos)
+      throw SerializablePotentialMissingValueException() << SerializablePotentialKey(key);
 
     switch((parameters_t)index) {
@@ -210 +211 @@
       break;
     default:
-      ASSERT(0, "Particle::stream_from() - unknown index "
-          +toString(index)+".");
+      throw SerializablePotentialMissingValueException() << SerializablePotentialKey(key);
       break;
     }