Changes in src/parser.hpp [042f82:f66195]

File:

• src/parser.hpp (modified) (5 diffs)

src/parser.hpp

@@ -1 @@
-/** \file parsing.hpp
+/** \file parser.hpp
  *
  * Definitions of various class functions for the parsing of value files.
@@ -6 +6 @@
 
 
-#ifndef PARSING_HPP_
-#define PARSING_HPP_
+#ifndef PARSER_HPP_
+#define PARSER_HPP_
 
 using namespace std;
+
+/*********************************************** includes ***********************************/
 
 // include config.h
@@ -16 +18 @@
 #endif
 
-// ======================================= DEFINES ==========================================
+/****************************************** forward declarations *****************************/
+
+class EnergyMatrix;
+class ForceMatrix;
+class HessianMatrix;
+class KeySetsContainer;
+class MatrixContainer;
+
+/********************************************** definitions *********************************/
 
 #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"
 #define ShieldingFragmentSuffix ".sigma_all_fragment.all"
 #define ShieldingPASFragmentSuffix ".sigma_all_PAS_fragment.all"
+#define ChiSuffix ".chi_all.csv"
+#define ChiPASSuffix ".chi_all_PAS.csv"
+#define ChiFragmentSuffix ".chi_all_fragment.all"
+#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 ==========================================
@@ -35 +51 @@
 bool FilePresent(const char *filename, bool test);
 bool TestParams(int argc, char **argv);
-
-
-// ======================================= CLASS MatrixContainer =============================
-
-class MatrixContainer {
-  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(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns);
-  bool AllocateMatrix(const 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(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns);
-};
-
-// ======================================= CLASS ForceMatrix =============================
-
-class ForceMatrix : public MatrixContainer {
-  public:
-    bool ParseIndices(const char *name);
-    bool SumSubForces(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, int Order, double sign);
-    bool ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns);
-};
 
 // ======================================= CLASS KeySetsContainer =============================
@@ -103 +71 @@
 };
 
+// ======================================= CLASS MatrixContainer =============================
+
+class MatrixContainer {
+  public:
+    double ***Matrix;
+    int **Indices;
+    char **Header;
+    int MatrixCounter;
+    int *RowCounter;
+    int *ColumnCounter;
+  
+  MatrixContainer();
+  virtual ~MatrixContainer();
+  
+  bool InitialiseIndices(class MatrixContainer *Matrix = NULL);
+  bool ParseMatrix(const char *name, int skiplines, int skipcolumns, int MatrixNr);
+  virtual bool ParseFragmentMatrix(const char *name, const 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 &KeySets, 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 &KeySets, int Order, double sign);
+    bool ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns);
+};
+
+// ======================================= CLASS ForceMatrix =============================
+
+class ForceMatrix : public MatrixContainer {
+  public:
+    bool ParseIndices(const char *name);
+    bool SumSubForces(class ForceMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign);
+    bool ParseFragmentMatrix(const char *name, const 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 &KeySets, int Order);
+    bool SumSubHessians(class HessianMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign);
+    bool ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns);
+  private:
+    bool IsSymmetric;
+};
+
+
 // ======================================= END =============================================
 
-#endif /*PARSING_HPP_*/
+#endif /*PARSER_HPP_*/