Changeset eeec8f for src/parser.hpp

Timestamp:

Oct 19, 2008, 1:57:23 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:

84fc91

Parents:

f731ae

Message:

HessianMatrix implemented fully, but not yet working, probably due to wrong matrix generation in script file (convertHessian.py)

HessianMatrix::IsSymmetric was though to be needed, but is NOT. As we regard full matrices, we don't need to add onto mirrored indices as well
Joiner and Analyzer have seen some small changes and bugfixes: NoHessian was not also always looked at when needed and so on

File:

• src/parser.hpp (modified) (3 diffs)

src/parser.hpp

@@ -45 +45 @@
     double ***Matrix;
     int **Indices;
-    char *Header;
+    char **Header;
     int MatrixCounter;
     int *RowCounter;
@@ -56 +56 @@
   bool ParseMatrix(const char *name, int skiplines, int skipcolumns, int MatrixNr);
   virtual bool ParseFragmentMatrix(char *name, char *prefix, string suffix, int skiplines, int skipcolumns);
-  bool AllocateMatrix(char *GivenHeader, int MCounter, int *RCounter, int *CCounter);
+  bool AllocateMatrix(char **GivenHeader, int MCounter, int *RCounter, int *CCounter);
   bool ResetMatrix();
   double FindMinValue();
@@ -88 +88 @@
 // ======================================= CLASS HessianMatrix =============================
 
-class HessianMatrix : public MatrixContainer {
+class HessianMatrix : public MatrixContainer { 
   public: 
+    HessianMatrix();
+    //~HessianMatrix();
     bool ParseIndices(char *name);
+    bool SumSubManyBodyTerms(class MatrixContainer &MatrixValues, class KeySetsContainer &KeySet, int Order);
     bool SumSubHessians(class HessianMatrix &Fragments, class KeySetsContainer &KeySet, int Order, double sign);
     bool ParseFragmentMatrix(char *name, char *prefix, string suffix, int skiplines, int skipcolumns);
+  private:
+    bool IsSymmetric;
 };