Changeset b4c71a for molecuilder/src/joiner.cpp

Timestamp:

Oct 18, 2008, 3:05:54 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

94ca12

Parents:

d87482

Message:

ColumnCounter -> *ColumnCounter

columns of the MatrixContainer class may now be variable over each matrix. This was changed globally to allow for varying column numbers of the new class HessianMatrix.

File:

• molecuilder/src/joiner.cpp (modified) (2 diffs)

molecuilder/src/joiner.cpp

@@ -80 +80 @@
 
   // ---------- Parse the TE Factors into an array -----------------
-  if (!Energy.ParseIndices()) return 1;
-  if (Hcorrected) Hcorrection.ParseIndices();
+  if (!Energy.InitialiseIndices()) return 1;
+  if (Hcorrected) Hcorrection.InitialiseIndices();
   
   // ---------- Parse the Force indices into an array ---------------
@@ -87 +87 @@
 
   // ---------- Parse the Hessian (=force) indices into an array ---------------
-  if (!Hessian.ParseIndices(argv[1])) return 1;
+  if (!Hessian.InitialiseIndices((class MatrixContainer *)&Force)) return 1;
 
   // ---------- Parse the shielding indices into an array ---------------