Changeset d473c3 for molecuilder/src/molecules.hpp

Timestamp:

Sep 6, 2008, 3:08:32 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

b21e1f

Parents:

f9cd68

Message:

BUGFIX: config::SaveMPQC() used molecule::DetermineCenter() which relies on the created bond structure, causing segfault.

When storing a newly created configuration file, the bond structure needs not be present yet. Hence, we created the function molecule:DetermineCenterOfAll(), similar to molecule::DetermineCenterOfGravity() just without scaling by masses. This new function is now used instead.

File:

• molecuilder/src/molecules.hpp (modified) (1 diff)

molecuilder/src/molecules.hpp

@@ -253 +253 @@
   void DetermineCenter(Vector &center);
   Vector * DetermineCenterOfGravity(ofstream *out);
+  Vector * DetermineCenterOfAll(ofstream *out);
   void SetBoxDimension(Vector *dim);
   double * ReturnFullMatrixforSymmetric(double *cell_size);