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/********************************************************************** |
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Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. |
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Some portions Copyright (C) 2003-2005 Geoffrey R. Hutchison |
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Some portions Copyright (C) 2004 by Chris Morley |
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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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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_PDBFORMAT_HPP
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#define OB_PDBFORMAT_HPP
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gezelter |
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#include "config.h" |
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tim |
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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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#if !HAVE_SNPRINTF |
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extern "C" int snprintf( char *, size_t, const char *, /* args */ ...); |
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#endif |
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#include <vector> |
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#include <map> |
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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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using namespace std; |
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namespace OpenBabel |
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{ |
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class PDBFormat : public OBMoleculeFormat |
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{ |
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public: |
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//Register this format type ID |
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PDBFormat() |
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{ |
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OBConversion::RegisterFormat("pdb",this, "chemical/x-pdb"); |
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OBConversion::RegisterFormat("ent",this, "chemical/x-pdb"); |
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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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"Protein Data Bank format\n \ |
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Read Options e.g. -as\n\ |
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s Output single bonds only\n\ |
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b Disable bonding entirely\n\n"; |
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}; |
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virtual const char* SpecificationURL() |
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{ return "http://www.rcsb.org/pdb/docs/format/pdbguide2.2/guide2.2_frame.html";}; |
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virtual const char* GetMIMEType() |
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{ return "chemical/x-pdb"; }; |
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//Flags() can return be any the following combined by | or be omitted if none apply |
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// NOTREADABLE READONEONLY NOTWRITABLE WRITEONEONLY |
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virtual unsigned int Flags() |
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{ |
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return READONEONLY; |
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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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}
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#endif
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