Changeset 5bc4d0

Timestamp:

Feb 9, 2009, 11:17:28 PM (16 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:

2746be

Parents:

a98603

git-author:

Frederik Heber <heber@…> (02/09/09 23:16:19)

git-committer:

Frederik Heber <heber@…> (02/09/09 23:17:28)

Message:

Chi integration had some copy&paste error

Location:

src

Files:

• analyzer.cpp (modified) (3 diffs)
• joiner.cpp (modified) (2 diffs)

src/analyzer.cpp

@@ -177 +177 @@
     output << endl;
 
-    output << endl << "Total Chis" << endl << "===============" << endl << Chi.Header[Hessian.MatrixCounter] << endl;
+    output << endl << "Total Chis" << endl << "===============" << endl << Chi.Header[Chi.MatrixCounter] << endl;
     for(int j=0;j<Chi.RowCounter[Chi.MatrixCounter];j++) {
-      for(int k=0;k<Chi.ColumnCounter[Chi.MatrixCounter];k++)
+      for(int k=0;k<Chi.ColumnCounter;k++)
         output << scientific << Chi.Matrix[ Chi.MatrixCounter ][j][k] << "\t";
       output << endl;
@@ -187 +187 @@
     output << endl << "Total Chis PAS" << endl << "===============" << endl << ChiPAS.Header[ChiPAS.MatrixCounter] << endl;
     for(int j=0;j<ChiPAS.RowCounter[ChiPAS.MatrixCounter];j++) {
-      for(int k=0;k<ChiPAS.ColumnCounter[ChiPAS.MatrixCounter];k++)
+      for(int k=0;k<ChiPAS.ColumnCounter;k++)
         output << scientific << ChiPAS.Matrix[ ChiPAS.MatrixCounter ][j][k] << "\t";
       output << endl;
@@ -265 +265 @@
     for(int j=0;j<ChiPAS.RowCounter[ChiPAS.MatrixCounter];j++) {
       output << j << "\t";
-      for(int k=0;k<ChiPAS.ColumnCounter[ChiPAS.MatrixCounter];k++)
+      for(int k=0;k<ChiPAS.ColumnCounter;k++)
         output << scientific <<  ChiPAS.Matrix[ ChiPAS.MatrixCounter ][j][k] << "\t"; //*(((k>1) && (k<6))? 1.e6 : 1.) << "\t";
       output << endl;

src/joiner.cpp

@@ -85 +85 @@
     if(!Shielding.ParseIndices(argv[1])) return 1;
     if(!ShieldingPAS.ParseIndices(argv[1])) return 1;
-    if(!Chi.ParseIndices(argv[1])) return 1;
-    if(!ChiPAS.ParseIndices(argv[1])) return 1;
+    if(!Chi.ParseIndices()) return 1;
+    if(!ChiPAS.ParseIndices()) return 1;
   }
 
@@ -137 +137 @@
       if (!ShieldingPAS.SumSubForces(ShieldingPASFragments, KeySet, BondOrder, 1.)) return 1;
       if (!ChiFragments.SumSubManyBodyTerms(Chi, KeySet, BondOrder)) return 1;
-      if (!Chi.SumSubForces(ChiFragments, KeySet, BondOrder, 1.)) return 1;
+      if (!Chi.SumSubEnergy(ChiFragments, NULL, KeySet, BondOrder, 1.)) return 1;
       if (!ChiPASFragments.SumSubManyBodyTerms(ChiPAS, KeySet, BondOrder)) return 1;
-      if (!ChiPAS.SumSubForces(ChiPASFragments, KeySet, BondOrder, 1.)) return 1;
+      if (!ChiPAS.SumSubEnergy(ChiPASFragments, NULL,KeySet, BondOrder, 1.)) return 1;
     }