optransform.h

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/**********************************************************************
optransform.h: makes option to transform molecule as specified in a datafile
Copyright (C) 2008 Chris Morley

This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>

This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.
***********************************************************************/

#include <openbabel/babelconfig.h>
#include <openbabel/mol.h>
#include <openbabel/phmodel.h>
#include <openbabel/op.h>
#include <vector>

namespace OpenBabel
{

class OpTransform : public OBOp
{
public:
  OpTransform(const char* ID, const char* filename, const char* descr)
    : OBOp(ID, false), _filename(filename), _descr(descr), _dataLoaded(false){}

  ~OpTransform(){}

  virtual const char* Description();

  virtual bool WorksWith(OBBase* pOb)const{ return dynamic_cast<OBMol*>(pOb)!=NULL; }

  virtual bool Do(OBBase* pOb, const char* OptionText=NULL, OpMap* pOptions=NULL, OBConversion* pConv=NULL);

  virtual OpTransform* MakeInstance(const std::vector<std::string>& textlines)
{
  OpTransform* pTransform = new OpTransform(
    textlines[1].c_str(),textlines[2].c_str(),textlines[3].c_str());
  pTransform->_textlines = textlines;
  return pTransform;
}

private:
  bool Initialize();
  void ParseLine(const char *buffer);

private:
  const char* _filename;
  const char* _descr;
  std::vector<std::string> _textlines;

  bool _dataLoaded;
  std::vector<OBChemTsfm> _transforms;
};

}//namespace