Changeset 62c16c for src

Timestamp:

Jun 10, 2008, 11:13:41 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:

3dfad8

Parents:

17ce5c

Message:

enabled fast parsing (-n)

config::Load(): the repetition and thereby impossible setting of "sequential" makes reading of big configs very slow. Hence, a command line parameter can be specified to skip more instances of Ion_Type...

File:

• src/config.cpp (modified) (3 diffs)

src/config.cpp

@@ -24 +24 @@
   configname[0]='\0';
   
+  FastParsing = false;
   ProcPEGamma=8;
   ProcPEPsi=1;
@@ -642 +643 @@
       atom *neues = new atom();
       // then parse for each atom the coordinates as often as present
-      while (ParseForParameter(verbose,file, keyword, 0, 1, 1, double_type, &neues->x.x[0], repetition, (repetition == 1) ? critical : optional) &&
-        ParseForParameter(verbose,file, keyword, 0, 2, 1, double_type, &neues->x.x[1], repetition, (repetition == 1) ? critical : optional) &&
-        ParseForParameter(verbose,file, keyword, 0, 3, 1, double_type, &neues->x.x[2], repetition, (repetition == 1) ? critical : optional))
-        repetition++;
-      repetition--;
-      //cout << "Found " << repetition << " times of the keyword " << keyword << "." << endl;
+      if (!FastParsing) {
+        while (ParseForParameter(verbose,file, keyword, 0, 1, 1, double_type, &neues->x.x[0], repetition, (repetition == 1) ? critical : optional) &&
+          ParseForParameter(verbose,file, keyword, 0, 2, 1, double_type, &neues->x.x[1], repetition, (repetition == 1) ? critical : optional) &&
+          ParseForParameter(verbose,file, keyword, 0, 3, 1, double_type, &neues->x.x[2], repetition, (repetition == 1) ? critical : optional))
+          repetition++;
+        repetition--;
+        //cout << "Found " << repetition << " times of the keyword " << keyword << "." << endl;
+      }
       ParseForParameter(verbose,file, keyword, 0, 1, 1, double_type, &neues->x.x[0], repetition,critical);
       ParseForParameter(verbose,file, keyword, 0, 2, 1, double_type, &neues->x.x[1], repetition,critical);
@@ -656 +659 @@
       if(!ParseForParameter(verbose,file, keyword, 0, 6, 1, double_type, &neues->v.x[1], repetition,optional))
         neues->v.x[1] = 0.;
-      if(!ParseForParameter(verbose,file, keyword, 0, 7, 1, double_type, &neues->v.x[2], repetition,optional))
+      if(!ParseForParameter(verbose,file, keyword, (int)FastParsing, 7, 1, double_type, &neues->v.x[2], repetition,optional))
         neues->v.x[2] = 0.;
       neues->type = elementhash[i]; // find element type