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// $Id$
//
// Copyright (C) 2013 Greg Landrum and Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#define NO_IMPORT_ARRAY
#include <boost/python.hpp>
#include <string>
//ours
#include <GraphMol/FileParsers/MolWriters.h>
#include <GraphMol/RDKitBase.h>
#include "rdchem.h"
#include <RDBoost/PySequenceHolder.h>
#include <RDBoost/python_streambuf.h>
namespace python = boost::python;
namespace RDKit {
using boost_adaptbx::python::streambuf;
namespace {
PDBWriter *getPDBWriter(python::object &fileobj,
unsigned int flavor=0){
// FIX: minor leak here
streambuf *sb=new streambuf(fileobj);
streambuf::ostream *ost=new streambuf::ostream(*sb);
return new PDBWriter(ost,true,flavor);
}
}
std::string pdbwDocStr="Constructor.\n\n"
" ARGUMENTS:\n\n"
" - fileName: name of the output file. ('-' to write to stdout)\n"
" - flavor: (optional) \n\n";
struct pdbwriter_wrap {
static void wrap() {
python::class_<PDBWriter>("PDBWriter",
"A class for writing molecules to PDB files.",
python::no_init)
.def("__init__",python::make_constructor(&getPDBWriter,python::default_call_policies(),
(python::arg("fileObj"),
python::arg("flavor")=0)))
.def(python::init<std::string,unsigned int>((python::arg("fileName"),
python::arg("flavor")=0),
pdbwDocStr.c_str()))
.def("write", &PDBWriter::write,
(python::arg("self"), python::arg("mol"), python::arg("confId")=-1),
"Writes a molecule to the output file.\n\n"
" ARGUMENTS:\n\n"
" - mol: the Mol to be written\n"
" - confId: (optional) ignored \n\n")
.def("flush", &PDBWriter::flush,
"Flushes the output file (forces the disk file to be updated).\n\n"
)
.def("close", &PDBWriter::close,
"Flushes the output file and closes it. The Writer cannot be used after this.\n\n"
)
.def("NumMols", &PDBWriter::numMols,
"Returns the number of molecules written so far.\n\n"
)
;
};
};
}
void wrap_pdbwriter() {
RDKit::pdbwriter_wrap::wrap();
}
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