Changeset f89a9e for molecuilder/src/molecules.hpp

Timestamp:

Oct 17, 2008, 1:20:42 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

fa2d7d

Parents:

534899

Message:

config::Save() and config::SaveMPQC() now take string for filename, instead of opened ofstream.

This was necessary, as config::SaveMPQC() now writes to files: One with hessian calc enabled, the other not. As it is a pendant of config::Save(), this file was changed accordingly. Both are called from builder.cpp (ParseFromParamters() and main()) and moleculelist.cpp (MoleculeListClass::OutputConfigForListOfFragments()), hence these were changed,too.

File:

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

molecuilder/src/molecules.hpp

@@ -452 +452 @@
   void LoadOld(char *filename, periodentafel *periode, molecule *mol);
   void RetrieveConfigPathAndName(string filename);
-  bool Save(ofstream *file, periodentafel *periode, molecule *mol) const;
-  bool SaveMPQC(ofstream *file, molecule *mol) const;
+  bool Save(const char *filename, periodentafel *periode, molecule *mol) const;
+  bool SaveMPQC(const char *filename, molecule *mol) const;
   void Edit(molecule *mol);
   bool GetIsAngstroem() const;