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/**********************************************************************
ops.cpp - Some simple plugins for OBMol to implement some general options
Copyright (C) 2007 by Chris Morley
This file is part of the Open Babel project.
For more information, see <http://openbabel.sourceforge.net/>
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/op.h>
#include <openbabel/mol.h>
#ifndef OBERROR
#define OBERROR
#endif
namespace OpenBabel
{
/* This works ok but duplicates the -c option*/
class OpCenter : public OBOp
{
public:
OpCenter(const char* ID) : OBOp(ID, false){};
virtual const char* Description(){ return "Centers coordinates around (0,0,0)"; }
virtual bool WorksWith(OBBase* pOb)const{ return dynamic_cast<OBMol*>(pOb)!=NULL; }
virtual bool Do(OBBase* pOb, OpMap*, const char*)
{
OBMol* pmol = dynamic_cast<OBMol*>(pOb);
if(pmol)
pmol->Center();
return true;
}
};
//////////////////////////////////////////////////////
OpCenter theOpCenter("center"); //Global instance
//*************************************************************
/* This class is another example -- use the FROG code to generate 3D coords.
class OpFrog : public OBOp
{
public:
OpFrog(const char* ID) : OBOp(ID, false){};
virtual const char* Description()
{ return "Adds 3D coordinates using the FROG code"; }
virtual bool WorksWith(OBBase* pOb)const
{ return dynamic_cast<OBMol*>(pOb)!=NULL; }
virtual bool Do(OBBase* pOb, OpMap*, const char*);
};
///////////////////////////////////////////////////////
//Global instance with option name used
// e.g. babel infile.xxx -O outfile.yyy --3Dfrog
OpFrog theOpFrog("3Dfrog");
//////////////////////////////////////////////////////
bool OpFrog::Do(OBBase* pOb, OpMap*, const char*)
{ return true; }
*/
}//namespace
//! \file ops.cpp
//! \brief Base plugin class for operations on molecules
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