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/********************************************************************** |
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Copyright (C) 2000 by OpenEye Scientific Software, Inc. |
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Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison |
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Some portions Copyright (C) 2004 by Chris Morley |
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|
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This program is free software; you can redistribute it and/or modify |
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it under the terms of the GNU General Public License as published by |
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the Free Software Foundation version 2 of the License. |
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|
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This program is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU General Public License for more details. |
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***********************************************************************/ |
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#ifndef OB_OOPSEFORMAT_HPP |
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#define OB_OOPSEFORMAT_HPP |
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|
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#include <set> |
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|
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#include "mol.hpp" |
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#include "obconversion.hpp" |
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#include "obmolecformat.hpp" |
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|
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#ifdef HAVE_SSTREAM |
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#include <sstream> |
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#else |
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#include <strstream> |
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#endif |
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|
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using namespace std; |
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namespace OpenBabel |
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{ |
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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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OBConversion::RegisterFormat("md", this, "chemical/x-md"); |
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} |
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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 combined meta-data / cartesian coordinates format\n"; |
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}; |
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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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|
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virtual const char* GetMIMEType() |
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{ return "chemical/x-md"; }; |
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|
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virtual unsigned int Flags() { return WRITEONEONLY;} |
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|
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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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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, OBMol& mol, vector<int>& indices); |
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}; |
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} |
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#endif |
