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using namespace std; |
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namespace OpenBabel |
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{ |
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class OOPSEFormat : public OBMoleculeFormat |
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{ |
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public: |
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//Register this format type ID |
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OOPSEFormat() |
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class OOPSEFormat : public OBMoleculeFormat |
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{ |
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OBConversion::RegisterFormat("in", this, "chemical/x-in"); |
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} |
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public: |
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//Register this format type ID |
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OOPSEFormat() { |
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OBConversion::RegisterFormat("md", this, "chemical/x-md"); |
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} |
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virtual const char* Description() //required |
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{ |
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return |
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"oopse cartesian coordinates format\n"; |
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}; |
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{ |
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return |
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"OOPSE combined meta-data / cartesian coordinates format\n"; |
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}; |
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virtual const char* SpecificationURL() |
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{ return "http://www.oopse.org";}; //optional |
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virtual const char* GetMIMEType() |
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{ return "chemical/x-md"; }; |
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virtual unsigned int Flags() { return WRITEONEONLY;} |
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//*** This section identical for most OBMol conversions *** |
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//////////////////////////////////////////////////// |
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/// The "API" interface functions |
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//virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv); |
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virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv); |
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|
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virtual const char* SpecificationURL() |
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{ return "http://www.oopse.org";}; //optional |
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virtual const char* GetMIMEType() |
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{ return "chemical/x-in"; }; |
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virtual unsigned int Flags() { return WRITEONEONLY;} |
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//*** This section identical for most OBMol conversions *** |
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//////////////////////////////////////////////////// |
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/// The "API" interface functions |
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//virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv); |
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virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv); |
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private: |
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bool AreSameFragments(OBMol& mol, vector<int>& frag1, vector<int>& frag2); |
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void findAngles(OBMol& mol); |
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OBMol* createMolFromFragment(OBMol& mol, vector<int>& fragment); |
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void WriteMDFile(vector<OBMol*> mols, vector<int> numMols, ostream& os); |
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void WriteINFile(OBMol& mol, ostream& ofs, vector<int>& indices); |
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}; |
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bool AreSameFragments(OBMol& mol, vector<int>& frag1, vector<int>& frag2); |
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void findAngles(OBMol& mol); |
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OBMol* createMolFromFragment(OBMol& mol, vector<int>& fragment); |
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void WriteMDFile(vector<OBMol*> mols, vector<int> numMols, ostream& os, OBMol& mol, vector<int>& indices); |
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}; |
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} |
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#endif |
