Changes in molecuilder/src/parser.hpp [f98e5a:848729]

File:

• molecuilder/src/parser.hpp (modified) (5 diffs, 1 prop)

molecuilder/src/parser.hpp

@@ -19 +19 @@
 
 #define EnergySuffix ".energy.all"
-#define EnergyFragmentSuffix ".energyfragment.all"
+#define HcorrectionSuffix ".Hcorrection.all"
 #define ForcesSuffix ".forces.all"
-#define ForceFragmentSuffix ".forcefragment.all"
-#define HcorrectionSuffix ".Hcorrection.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"
@@ -32 +26 @@
 #define ShieldingPASFragmentSuffix ".sigma_all_PAS_fragment.all"
 #define TimeSuffix ".speed"
+#define EnergyFragmentSuffix ".energyfragment.all"
+#define HcorrectionFragmentSuffix ".Hcorrectionfragment.all"
+#define ForceFragmentSuffix ".forcefragment.all"
+#define OrderSuffix ".Order"
 
 // ======================================= FUNCTIONS ==========================================
@@ -45 +43 @@
     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();
@@ -73 +70 @@
 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);
@@ -84 +82 @@
     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;
 };