Changeset 064178 for src/periodentafel.cpp

Timestamp:

Oct 6, 2011, 9:16:19 AM (13 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:

29daad

Parents:

81c980b

git-author:

Frederik Heber <heber@…> (08/11/11 14:20:59)

git-committer:

Frederik Heber <heber@…> (10/06/11 09:16:19)

Message:

Added color database to periodentafel.

• periodentafel::LoadColorDatabase() added and added to cstor.
• element::color as unsigned char[3] added.
• element::getColor() added.
• ColorDB const string in elements_db.[ch]pp added.
• added LoadColorDatabase() to periodentafelTest::LoadStoreTest().

File:

• src/periodentafel.cpp (modified) (2 diffs)

src/periodentafel.cpp

@@ -87 +87 @@
         LoadHBondLengthsDatabase(input);
     ASSERT(status, "HBond distance entry of element initialization failed");
+  }
+  {
+    stringstream input(ColorDB,ios_base::in);
+#ifndef NDEBUG
+    bool status =
+#endif
+        LoadColorDatabase(input);
+    ASSERT(status, "color entry of element initialization failed");
   }
 };
@@ -531 +539 @@
 }
 
+/** load the color info.
+ * \param *input stream to parse from
+ * \return true - parsing successful, false - something went wrong
+ */
+bool periodentafel::LoadColorDatabase(istream &input)
+{
+  char dummy[MAXSTRINGSIZE];
+  if (!input.fail()) {
+    input.getline(dummy, MAXSTRINGSIZE);
+    while (!input.eof()) {
+      atomicNumber_t Z;
+      input >> Z;
+      ASSERT(elements.count(Z), "Element not present");
+      input >> ws;
+      input >> dummy;
+      {
+        int tmpcolor;   // char here will only parse a single char (i.e. only "2" out of "255")
+        for (int i=0;i<3;++i) {
+          input >> ws;
+          input >> tmpcolor;
+          elements[Z]->color[i] = (unsigned char)tmpcolor;
+        }
+      }
+      input >> ws;
+      {
+        const element * tmp = FindElement(Z);
+//        DoLog(0) && (Log() << Verbose(0) << "Element " << tmp->getName() << " has ("
+//            << (int)tmp->color[0] << "," << (int)tmp->color[1] << "," << (int)tmp->color[2]
+//            << ") colors." << std::endl);
+      }
+    }
+    return true;
+  } else
+    return false;
+}
+
 /** Stores element list to file.
  */