Changeset ff73a2 for src

Timestamp:

May 30, 2010, 10:53:16 AM (15 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:

403637

Parents:

2f0c42

Message:

Refined check for case '-e' of testsuite and some found bugfixes of periodentafel loading.

• LoadPeriodentafel() gives always a properly allocated istream, hence checking for NULL in all Load..Database() is nonsense, checking for fail() is needed.
• LoadElementsDatabase()
  • counts the number of parsed elements (returns false when zero)
  • discards empty lines (elements that dont' make sense)

File:

• src/periodentafel.cpp (modified) (7 diffs)

src/periodentafel.cpp

@@ -269 +269 @@
 bool periodentafel::LoadElementsDatabase(istream *input)
 {
-  if ((*input) != NULL) {
+  bool status = true;
+  int counter = 0;
+  if (!(*input).fail()) {
     (*input).getline(header1, MAXSTRINGSIZE);
     (*input).getline(header2, MAXSTRINGSIZE); // skip first two header lines
@@ -294 +296 @@
       //(*input) >> ws;
       (*input) >> ws;
-      DoLog(0) && (Log() << Verbose(0) << " " << neues->symbol);
       if (elements.count(neues->Z)) {// if element already present, remove and delete it
         element * const Elemental = FindElement(neues->Z);
@@ -302 +303 @@
       }
       //neues->Output((ofstream *)&cout);
-      if ((neues->Z > 0) && (neues->Z < MAX_ELEMENTS))
+      if ((neues->Z > 0) && (neues->Z < MAX_ELEMENTS)) {
+        DoLog(0) && (Log() << Verbose(0) << " " << neues->symbol);
         elements[neues->getNumber()] = neues;
-      else {
-        DoLog(0) && (Log() << Verbose(0) << "Could not parse element: ");
-        neues->Output((ofstream *)&cout);
+        counter++;
+      } else {
+        DoeLog(2) && (eLog() << Verbose(2) << "Detected empty line or invalid element in elements db, discarding." << endl);
+        DoLog(0) && (Log() << Verbose(0) << " <?>");
         delete(neues);
       }
     }
     DoLog(0) && (Log() << Verbose(0) << endl);
-    return true;
-  } else
-    return false;
+  } else
+    status = false;
+
+  if (counter == 0)
+    status = false;
+
+  return status;
 }
 
@@ -323 +330 @@
 {
   char dummy[MAXSTRINGSIZE];
-  if ((*input) != NULL) {
+  if (!(*input).fail()) {
     (*input).getline(dummy, MAXSTRINGSIZE);
     while (!(*input).eof()) {
@@ -346 +353 @@
 {
   char dummy[MAXSTRINGSIZE];
-  if ((*input) != NULL) {
+  if (!(*input).fail()) {
     (*input).getline(dummy, MAXSTRINGSIZE);
     while (!(*input).eof()) {
@@ -369 +376 @@
 {
   char dummy[MAXSTRINGSIZE];
-  if ((*input) != NULL) {
+  if (!(*input).fail()) {
     (*input).getline(dummy, MAXSTRINGSIZE);
     while (!(*input).eof()) {
@@ -394 +401 @@
 {
   char dummy[MAXSTRINGSIZE];
-  if ((*input) != NULL) {
+  if (!(*input).fail()) {
     (*input).getline(dummy, MAXSTRINGSIZE);
     while (!(*input).eof()) {