Changeset b38b64 for src/parser.hpp

Timestamp:

Jul 23, 2009, 9:14:18 AM (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, Candidate_v1.7.0, 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:

631dcb

Parents:

b77416 (diff), 72744a (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'HessianMatrix'

File:

• src/parser.hpp (modified) (5 diffs)

src/parser.hpp

@@ -19 +19 @@
 
 #define EnergySuffix ".energy.all"
+#define EnergyFragmentSuffix ".energyfragment.all"
+#define ForcesSuffix ".forces.all"
+#define ForceFragmentSuffix ".forcefragment.all"
 #define HcorrectionSuffix ".Hcorrection.all"
-#define ForcesSuffix ".forces.all"
+#define HcorrectionFragmentSuffix ".Hcorrectionfragment.all"
+#define HessianSuffix ".hessian_xx.all"
+#define HessianFragmentSuffix ".hessianfragment_xx.all"
+#define OrderSuffix ".Order"
 #define ShieldingSuffix ".sigma_all.csv"
 #define ShieldingPASSuffix ".sigma_all_PAS.csv"
@@ -30 +36 @@
 #define ChiPASFragmentSuffix ".chi_all_PAS_fragment.all"
 #define TimeSuffix ".speed"
-#define EnergyFragmentSuffix ".energyfragment.all"
-#define HcorrectionFragmentSuffix ".Hcorrectionfragment.all"
-#define ForceFragmentSuffix ".forcefragment.all"
-#define OrderSuffix ".Order"
 
 // ======================================= FUNCTIONS ==========================================
@@ -47 +49 @@
     double ***Matrix;
     int **Indices;
-    char *Header;
+    char **Header;
     int MatrixCounter;
     int *RowCounter;
-    int ColumnCounter;
+    int *ColumnCounter;
   
   MatrixContainer();
   ~MatrixContainer();
   
+  bool InitialiseIndices(class MatrixContainer *Matrix = NULL);
   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();
@@ -74 +77 @@
 class EnergyMatrix : public MatrixContainer {
   public:
-    bool ParseIndices();
     bool SumSubEnergy(class EnergyMatrix &Fragments, class EnergyMatrix *CorrectionFragments, class KeySetsContainer &KeySet, int Order, double sign);
     bool ParseFragmentMatrix(char *name, char *prefix, string suffix, int skiplines, int skipcolumns);
@@ -86 +88 @@
     bool SumSubForces(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, int Order, double sign);
     bool ParseFragmentMatrix(char *name, char *prefix, string suffix, int skiplines, int skipcolumns);
+};
+
+// ======================================= CLASS HessianMatrix =============================
+
+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;
 };