Changeset 7b67a3 for molecuilder/src/parser.hpp

Timestamp:

Aug 18, 2008, 8:35:11 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

e6971b

Parents:

d24e8f0

Message:

Splitting MatrrixContainer::ParseMatrix in ParseMatrix

ParseMatrix just parses only a given matrix into a given part of the MatrixContainer::matrix array).
ParseFragmentMatrix calls ParseMatrix for a sequence of numbered files containing the matrices.
ForceMatrix::ParseFragmentMatrix overrides the routine from MatrixContainer in order to handle the parsing of the last and one ma
trix in a special way
EnergyMatrix::ParseFragmentMatrix overrides the routine from MatrixContainer in order to handle the parsing of the last and one matrix in a special way
Realloc() was fixed: ReAlloc would break if given oldptr is NULL, but now we simply switch to doing a malloc instead and only admonishing the wrong call to ReAlloc instead of Malloc
analyser.cpp and joiner.cpp have been adapted to these new calling schemes

File:

• molecuilder/src/parser.hpp (modified) (3 diffs)

molecuilder/src/parser.hpp

@@ -51 +51 @@
   ~MatrixContainer();
   
-  bool ParseMatrix(char *name, char *prefix, string suffix, int skiplines, int skipcolumns);
+  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();
@@ -71 +72 @@
     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);
 };
 
@@ -79 +81 @@
     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);
 };