Changeset a048fa for molecuilder/src/parser.hpp
- Timestamp:
- Jul 23, 2009, 2:21:57 PM (16 years ago)
- Children:
- c3a303
- Parents:
- c95b69
- File:
-
- 1 edited
-
molecuilder/src/parser.hpp (modified) (4 diffs)
Legend:
- Unmodified
- Added
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molecuilder/src/parser.hpp
rc95b69 ra048fa 40 40 41 41 class MatrixContainer { 42 public:43 double ***Matrix;44 int **Indices;45 char *Header;46 int MatrixCounter;47 int *RowCounter;48 int ColumnCounter;42 public: 43 double ***Matrix; 44 int **Indices; 45 char *Header; 46 int MatrixCounter; 47 int *RowCounter; 48 int ColumnCounter; 49 49 50 MatrixContainer();51 virtual ~MatrixContainer();50 MatrixContainer(); 51 virtual ~MatrixContainer(); 52 52 53 bool ParseMatrix(const char *name, int skiplines, int skipcolumns, int MatrixNr);54 virtual bool ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns);55 bool AllocateMatrix(const char *GivenHeader, int MCounter, int *RCounter, int CCounter);56 bool ResetMatrix();57 double FindMinValue();58 double FindMaxValue();59 bool SetLastMatrix(double value, int skipcolumns);60 bool SetLastMatrix(double **values, int skipcolumns);61 //bool ParseIndices();62 //bool SumSubValues();63 bool SumSubManyBodyTerms(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int Order);64 bool WriteTotalFragments(const char *name, const char *prefix);65 bool WriteLastMatrix(const char *name, const char *prefix, const char *suffix);53 bool ParseMatrix(const char *name, int skiplines, int skipcolumns, int MatrixNr); 54 virtual bool ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns); 55 bool AllocateMatrix(const char *GivenHeader, int MCounter, int *RCounter, int CCounter); 56 bool ResetMatrix(); 57 double FindMinValue(); 58 double FindMaxValue(); 59 bool SetLastMatrix(double value, int skipcolumns); 60 bool SetLastMatrix(double **values, int skipcolumns); 61 //bool ParseIndices(); 62 //bool SumSubValues(); 63 bool SumSubManyBodyTerms(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int Order); 64 bool WriteTotalFragments(const char *name, const char *prefix); 65 bool WriteLastMatrix(const char *name, const char *prefix, const char *suffix); 66 66 }; 67 67 … … 69 69 70 70 class EnergyMatrix : public MatrixContainer { 71 public:72 bool ParseIndices();73 bool SumSubEnergy(class EnergyMatrix &Fragments, class EnergyMatrix *CorrectionFragments, class KeySetsContainer &KeySet, int Order, double sign);74 bool ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns);71 public: 72 bool ParseIndices(); 73 bool SumSubEnergy(class EnergyMatrix &Fragments, class EnergyMatrix *CorrectionFragments, class KeySetsContainer &KeySet, int Order, double sign); 74 bool ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns); 75 75 }; 76 76 … … 78 78 79 79 class ForceMatrix : public MatrixContainer { 80 public:81 bool ParseIndices(const char *name);82 bool SumSubForces(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, int Order, double sign);83 bool ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns);80 public: 81 bool ParseIndices(const char *name); 82 bool SumSubForces(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, int Order, double sign); 83 bool ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns); 84 84 }; 85 85 … … 87 87 88 88 class KeySetsContainer { 89 public:90 int **KeySets;91 int *AtomCounter;92 int FragmentCounter;93 int Order;94 int *FragmentsPerOrder;95 int **OrderSet;89 public: 90 int **KeySets; 91 int *AtomCounter; 92 int FragmentCounter; 93 int Order; 94 int *FragmentsPerOrder; 95 int **OrderSet; 96 96 97 KeySetsContainer();98 ~KeySetsContainer();97 KeySetsContainer(); 98 ~KeySetsContainer(); 99 99 100 bool ParseKeySets(const char *name, const int *ACounter, const int FCounter);101 bool ParseManyBodyTerms();102 bool Contains(const int GreaterSet, const int SmallerSet);100 bool ParseKeySets(const char *name, const int *ACounter, const int FCounter); 101 bool ParseManyBodyTerms(); 102 bool Contains(const int GreaterSet, const int SmallerSet); 103 103 }; 104 104
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