[ViewVC] Diff of: OpenMD/trunk/src/openbabel/oopseformat.hpp

Comparing trunk/src/openbabel/oopseformat.hpp (file contents):
Revision 746 by tim, Wed Nov 16 21:22:51 2005 UTC vs.
Revision 756 by tim, Fri Nov 18 16:38:34 2005 UTC

#	Line 47 \| Line 47 \| class OOPSEFormat : public OBMoleculeFormat (public)
47		};
48
49		virtual const char* SpecificationURL()
50	<	{ return "";}; //optional
50	>	{ return "http://www.oopse.org";}; //optional
51
52		virtual const char* GetMIMEType()
53		{ return "chemical/x-in"; };
#	Line 64 \| Line 64 \| class OOPSEFormat : public OBMoleculeFormat (public)
64		bool AreSameFragments(OBMol& mol, vector<int>& frag1, vector<int>& frag2);
65		void findAngles(OBMol& mol);
66		OBMol* createMolFromFragment(OBMol& mol, vector<int>& fragment);
67	<	void WriteMDFile(vector<OBMol*> mols, vector<int> numMols);
67	>	void WriteMDFile(vector<OBMol*> mols, vector<int> numMols, ostream& os);
68		void WriteINFile(OBMol& mol, ostream& ofs, vector<int>& indices);
69		};
70		}

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