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root/OpenMD/trunk/src/openbabel/oopseformat.hpp
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Comparing trunk/src/openbabel/oopseformat.hpp (file contents):
Revision 746 by tim, Wed Nov 16 21:22:51 2005 UTC vs.
Revision 1021 by gezelter, Wed Aug 2 19:40:39 2006 UTC

# Line 30 | Line 30 | namespace OpenBabel
30   using namespace std;
31   namespace OpenBabel
32   {
33 <
34 < class OOPSEFormat : public OBMoleculeFormat
35 < {
36 < public:
37 <  //Register this format type ID
38 <  OOPSEFormat()
33 >  
34 >  class OOPSEFormat : public OBMoleculeFormat
35    {
36 <    OBConversion::RegisterFormat("in", this, "chemical/x-in");
37 <  }
38 <
36 >  public:
37 >    //Register this format type ID
38 >    OOPSEFormat() {      
39 >      OBConversion::RegisterFormat("md", this, "chemical/x-md");
40 >    }
41 >    
42    virtual const char* Description() //required
43 <  {
44 <    return
45 <      "oopse cartesian coordinates format\n";
46 <  };
43 >    {
44 >      return
45 >        "OOPSE combined meta-data / cartesian coordinates format\n";
46 >    };
47 >    
48 >    virtual const char* SpecificationURL()
49 >    { return "http://www.oopse.org";}; //optional
50 >    
51 >    virtual const char* GetMIMEType()
52 >    { return "chemical/x-md"; };
53 >    
54 >    virtual unsigned int Flags() { return WRITEONEONLY;}
55 >    
56 >    //*** This section identical for most OBMol conversions ***
57 >    ////////////////////////////////////////////////////
58 >    /// The "API" interface functions
59 >    //virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
60 >    virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
61  
49 –  virtual const char* SpecificationURL()
50 –  { return "";}; //optional
51 –
52 –  virtual const char* GetMIMEType()
53 –  { return "chemical/x-in"; };
54 –
55 –   virtual unsigned int Flags() { return WRITEONEONLY;}
56 –
57 –  //*** This section identical for most OBMol conversions ***
58 –  ////////////////////////////////////////////////////
59 –  /// The "API" interface functions
60 –  //virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv);
61 –  virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
62 –
62    private:
63 <      bool AreSameFragments(OBMol& mol, vector<int>& frag1, vector<int>& frag2);
64 <      void findAngles(OBMol& mol);
65 <      OBMol* createMolFromFragment(OBMol& mol, vector<int>& fragment);
66 <      void WriteMDFile(vector<OBMol*> mols, vector<int> numMols);
67 <      void WriteINFile(OBMol& mol, ostream& ofs, vector<int>& indices);
69 < };
63 >    bool AreSameFragments(OBMol& mol, vector<int>& frag1, vector<int>& frag2);
64 >    void findAngles(OBMol& mol);
65 >    OBMol* createMolFromFragment(OBMol& mol, vector<int>& fragment);
66 >    void WriteMDFile(vector<OBMol*> mols, vector<int> numMols, ostream& os, OBMol& mol, vector<int>& indices);
67 >  };
68   }
69   #endif

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