Changeset 7b67a3 for molecuilder/src/joiner.cpp

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/joiner.cpp (modified) (1 diff)

molecuilder/src/joiner.cpp

@@ -60 +60 @@
   
   // ------------- Parse through all Fragment subdirs --------
-  if (!Energy.ParseMatrix(argv[1], dir, EnergySuffix, 0,0)) return 1;
-  Hcorrected = Hcorrection.ParseMatrix(argv[1], "", HCORRECTIONSUFFIX, 0,0);
-  if (!Force.ParseMatrix(argv[1], dir, ForcesSuffix, 0,0)) return 1;
+  if (!Energy.ParseFragmentMatrix(argv[1], dir, EnergySuffix, 0,0)) return 1;
+  Hcorrected = Hcorrection.ParseFragmentMatrix(argv[1], "", HCORRECTIONSUFFIX, 0,0);
+  if (!Force.ParseFragmentMatrix(argv[1], dir, ForcesSuffix, 0,0)) return 1;
   if (periode != NULL) { // also look for PAS values
-    if (!Shielding.ParseMatrix(argv[1], dir, ShieldingSuffix, 1, 0)) return 1;
-    if (!ShieldingPAS.ParseMatrix(argv[1], dir, ShieldingPASSuffix, 1, 0)) return 1;
+    if (!Shielding.ParseFragmentMatrix(argv[1], dir, ShieldingSuffix, 1, 0)) return 1;
+    if (!ShieldingPAS.ParseFragmentMatrix(argv[1], dir, ShieldingPASSuffix, 1, 0)) return 1;
   }