Changeset 0ac84df for molecuilder/src

Timestamp:

Jul 27, 2009, 2:07:25 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

a0fb02

Parents:

53d153

Message:

BUGFIX: molecule::ReturnFullMatrixforSymmetric had it still all wrong.

• molecule::ReturnFullMatrixforSymmetric() corrected
• InverseMatrixMultiplication() prints det on error

Location:

molecuilder/src

Files:

• molecules.cpp (modified) (1 diff)
• vector.cpp (modified) (1 diff)

molecuilder/src/molecules.cpp

@@ -4995 +4995 @@
   matrix[0] = symm[0];
   matrix[1] = symm[1];
-  matrix[2] = symm[2];
+  matrix[2] = symm[3];
   matrix[3] = symm[1];
-  matrix[4] = symm[3];
+  matrix[4] = symm[2];
   matrix[5] = symm[4];
-  matrix[6] = symm[2];
+  matrix[6] = symm[3];
   matrix[7] = symm[4];
   matrix[8] = symm[5];

molecuilder/src/vector.cpp

@@ -473 +473 @@
       x[i] = C.x[i];
   } else {
-    cerr << "ERROR: inverse of matrix does not exists!" << endl;
+    cerr << "ERROR: inverse of matrix does not exists: det A = " << detA << "." << endl;
   }
 };