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stage
include
ost
io
mol
sdf_writer.hh
Go to the documentation of this file.
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//------------------------------------------------------------------------------
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// This file is part of the OpenStructure project <www.openstructure.org>
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//
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// Copyright (C) 2008-2011 by the OpenStructure authors
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//
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// This library is free software; you can redistribute it and/or modify it under
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// the terms of the GNU Lesser General Public License as published by the Free
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// Software Foundation; either version 3.0 of the License, or (at your option)
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// any later version.
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// This library is distributed in the hope that it will be useful, but WITHOUT
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// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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// FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
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// details.
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//
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// You should have received a copy of the GNU Lesser General Public License
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// along with this library; if not, write to the Free Software Foundation, Inc.,
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// 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
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//------------------------------------------------------------------------------
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/*
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Author: Tobias Schmidt
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*/
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#ifndef OST_IO_SDF_WRITER_HH
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#define OST_IO_SDF_WRITER_HH
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#include <iostream>
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#include <sstream>
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#include <iomanip>
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#include <boost/filesystem/fstream.hpp>
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#include <boost/filesystem/convenience.hpp>
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#include <boost/algorithm/string.hpp>
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#include <boost/lexical_cast.hpp>
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#include <boost/format.hpp>
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#include <
ost/log.hh
>
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#include <
ost/conop/conop.hh
>
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#include <
ost/io/io_exception.hh
>
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#include <
ost/mol/entity_visitor.hh
>
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namespace
ost {
namespace
io {
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class
DLLEXPORT_OST_IO
SDFWriter
:
public
mol::EntityViewVisitor
{
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public
:
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SDFWriter
(std::ostream& ostream);
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SDFWriter
(
const
String
& filename);
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SDFWriter
(
const
boost::filesystem::path& filename);
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void
Write(
const
mol::EntityView
& ent);
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void
Write(
const
mol::EntityHandle
& ent);
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private
:
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virtual
bool
VisitChain(
const
mol::ChainView
& chain);
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std::ofstream outfile_;
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std::ostream& ostr_;
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int
counter_;
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std::map<long,int> atom_indices_;
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};
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}}
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#endif
String
std::string String
Definition:
base.hh:54
conop.hh
ost::io::SDFWriter
Definition:
sdf_writer.hh:41
ost::mol::EntityHandle
Protein or molecule.
Definition:
entity_handle.hh:54
io_exception.hh
ost::mol::ChainView
definition of ChainView
Definition:
chain_view.hh:37
DLLEXPORT_OST_IO
#define DLLEXPORT_OST_IO
Definition:
module_config.hh:27
entity_visitor.hh
ost::mol::EntityViewVisitor
EntityViewVisitor interface.
Definition:
entity_visitor.hh:98
log.hh
ost::mol::EntityView
definition of EntityView
Definition:
entity_view.hh:86
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