Changeset cdee6b

Timestamp:

Jun 10, 2008, 11:31:03 AM (17 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:

8eb17a

Parents:

49de64

Message:

fastparse was not yet working for more than one ion type

moved parsing of ion type numbers before the coordinates parsing loop (prescanning). Bug came due to sequential setting on fastparse

File:

• src/config.cpp (modified) (2 diffs)

src/config.cpp

@@ -456 +456 @@
   string zeile;
   string dummy;
-  element *elementhash[128];
-  char name[128];
-  char keyword[128];
-  int Z, No;
+  element *elementhash[MAX_ELEMENTS];
+  char name[MAX_ELEMENTS];
+  char keyword[MAX_ELEMENTS];
+  int Z, No[MAX_ELEMENTS];
   int verbose = 0;
   
@@ -633 +633 @@
   if (!ParseForParameter(verbose,file,"StructOpt", 0, 1, 1, int_type, &(config::StructOpt), 1, optional))
     config::StructOpt = 0;
+  // prescan number of ions per type
+  cout << Verbose(0) << "Prescanning ions per type: " << endl;
   for (int i=0; i < config::MaxTypes; i++) {
     sprintf(name,"Ion_Type%i",i+1);
-    ParseForParameter(verbose,file, (const char*)name, 0, 1, 1, int_type, &No, 1, critical);
+    ParseForParameter(verbose,file, (const char*)name, 0, 1, 1, int_type, &No[i], 1, critical);
     ParseForParameter(verbose,file, name, 0, 2, 1, int_type, &Z, 1, critical);
     elementhash[i] = periode->FindElement(Z);
-    for(int j=0;j<No;j++) {
+    cout << Verbose(1) << i << ". Z = " << elementhash[i]->Z << " with " << No[i] << " ions." << endl; 
+  }
+  for (int i=0; i < config::MaxTypes; i++) {
+    sprintf(name,"Ion_Type%i",i+1);
+    for(int j=0;j<No[i];j++) {
       int repetition = 1; // which repeated keyword shall be read
       sprintf(keyword,"%s_%i",name, j+1);