Changeset 2f429e for src/Parameters

Timestamp:

Oct 11, 2015, 7:11:38 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_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:

d26fb7

Parents:

3b1c36

git-author:

Frederik Heber <heber@…> (09/22/15 18:02:47)

git-committer:

Frederik Heber <heber@…> (10/11/15 07:11:38)

Message:

Elements are now parsed as string (and tried for being int).

• this allows to parse both "He" and "2", i.e. both symbol and atomic number.
• this works for both command-line and Python.

Location:

src/Parameters/Specifics

Files:

• Value_element.cpp (modified) (2 diffs)
• Value_elements.cpp (modified) (1 diff)

src/Parameters/Specifics/Value_element.cpp

@@ -35 +35 @@
 #include "CodePatterns/MemDebug.hpp"
 
+#include <boost/lexical_cast.hpp>
+
 #include "Value_element.hpp"
 
@@ -45 +47 @@
 static const element * FindElementByString(const std::string &_value)
 {
-  static ConvertTo<atomicNumber_t> converter;
-  const element * _element =
-      World::getInstance().getPeriode()->FindElement(converter(_value));
-  return _element;
+  const element * elem = NULL;
+  try {
+    const int tempvalue = boost::lexical_cast<atomicNumber_t>(_value);
+    elem = World::getInstance().getPeriode()->FindElement(tempvalue);
+  } catch( boost::bad_lexical_cast &e) {
+    elem = World::getInstance().getPeriode()->FindElement(_value);
+  }
+  return elem;
 }
 

src/Parameters/Specifics/Value_elements.cpp

@@ -57 +57 @@
   for(tokenizer::iterator beg=tok.begin();
       beg != tok.end();++beg) {
-    const int tempvalue = boost::lexical_cast<atomicNumber_t>(*beg);
-    const element * _element =
-        World::getInstance().getPeriode()->FindElement(tempvalue);
-    ASSERT( _element != NULL,
+    const element * elem = NULL;
+    try {
+      const int tempvalue = boost::lexical_cast<atomicNumber_t>(*beg);
+      elem = World::getInstance().getPeriode()->FindElement(tempvalue);
+    } catch( boost::bad_lexical_cast &e) {
+      elem = World::getInstance().getPeriode()->FindElement(*beg);
+    }
+    ASSERT( elem != NULL,
         "FindElementsByString() - cannnot find element "
-        +toString(tempvalue)+" in periodentafel.");
-    elements.push_back(_element);
+        +toString(*beg)+" in periodentafel.");
+    elements.push_back(elem);
   }
   return elements;