Changeset 6ac7ee for src/parser.hpp

Timestamp:

Feb 9, 2009, 5:24:10 PM (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, 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:

d8b94a

Parents:

124df1

git-author:

Frederik Heber <heber@…> (02/09/09 15:55:37)

git-committer:

Frederik Heber <heber@…> (02/09/09 17:24:10)

Message:

Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull

Conflicts:

molecuilder/src/boundary.cpp
molecuilder/src/boundary.hpp
molecuilder/src/builder.cpp
molecuilder/src/linkedcell.cpp
molecuilder/src/linkedcell.hpp
molecuilder/src/vector.cpp
molecuilder/src/vector.hpp
util/src/NanoCreator.c

Basically, this resulted from a lot of conversions two from spaces to one tab, which is my standard indentation. The mess was caused by eclipse auto-indenting. And in espack2:ConcaveHull was the new stuff, so all from ConcaveHull was replaced in case of doubt.
Additionally, vector had ofstream << operator instead ostream << ...

File:

• src/parser.hpp (modified) (4 diffs, 1 prop)

src/parser.hpp

@@ -2 +2 @@
  *
  * Definitions of various class functions for the parsing of value files.
- *    
+ *
  */
 
@@ -40 +40 @@
 
 class MatrixContainer {
-  public:
-    double ***Matrix;
-    int **Indices;
-    char *Header;
-    int MatrixCounter;
-    int *RowCounter;
-    int ColumnCounter;
-  
-  MatrixContainer();
-  ~MatrixContainer();
-  
-  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 ResetMatrix();
-  double FindMinValue();
-  double FindMaxValue();
-  bool SetLastMatrix(double value, int skipcolumns);
-  bool SetLastMatrix(double **values, int skipcolumns);
-  //bool ParseIndices();
-  //bool SumSubValues();
-  bool SumSubManyBodyTerms(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int Order);
-  bool WriteTotalFragments(const char *name, const char *prefix);
-  bool WriteLastMatrix(const char *name, const char *prefix, const char *suffix);
-}; 
+        public:
+                double ***Matrix;
+                int **Indices;
+                char *Header;
+                int MatrixCounter;
+                int *RowCounter;
+                int ColumnCounter;
+
+        MatrixContainer();
+        virtual ~MatrixContainer();
+
+        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 ResetMatrix();
+        double FindMinValue();
+        double FindMaxValue();
+        bool SetLastMatrix(double value, int skipcolumns);
+        bool SetLastMatrix(double **values, int skipcolumns);
+        //bool ParseIndices();
+        //bool SumSubValues();
+        bool SumSubManyBodyTerms(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int Order);
+        bool WriteTotalFragments(const char *name, const char *prefix);
+        bool WriteLastMatrix(const char *name, const char *prefix, const char *suffix);
+};
 
 // ======================================= CLASS EnergyMatrix =============================
 
 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);
+        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);
 };
 
@@ -78 +78 @@
 
 class ForceMatrix : public MatrixContainer {
-  public: 
-    bool ParseIndices(char *name);
-    bool SumSubForces(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, int Order, double sign);
-    bool ParseFragmentMatrix(char *name, char *prefix, string suffix, int skiplines, int skipcolumns);
+        public:
+                bool ParseIndices(char *name);
+                bool SumSubForces(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, int Order, double sign);
+                bool ParseFragmentMatrix(char *name, char *prefix, string suffix, int skiplines, int skipcolumns);
 };
 
@@ -87 +87 @@
 
 class KeySetsContainer {
-  public:
-    int **KeySets;
-    int *AtomCounter;
-    int FragmentCounter;
-    int Order;
-    int *FragmentsPerOrder;
-    int **OrderSet;
-  
-  KeySetsContainer();
-  ~KeySetsContainer();
-   
-  bool ParseKeySets(const char *name, const int *ACounter, const int FCounter);
-  bool ParseManyBodyTerms();
-  bool Contains(const int GreaterSet, const int SmallerSet);
+        public:
+                int **KeySets;
+                int *AtomCounter;
+                int FragmentCounter;
+                int Order;
+                int *FragmentsPerOrder;
+                int **OrderSet;
+
+        KeySetsContainer();
+        ~KeySetsContainer();
+
+        bool ParseKeySets(const char *name, const int *ACounter, const int FCounter);
+        bool ParseManyBodyTerms();
+        bool Contains(const int GreaterSet, const int SmallerSet);
 };