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// Copyright (C) 2019 Eisuke Kawashima
//
// @@ 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.
//
#include "FileParsers.h"
#include <fstream>
#include <sstream>
#include <boost/format.hpp>
#include <RDGeneral/BadFileException.h>
namespace RDKit {
std::string MolToXYZBlock(const ROMol& mol, int confId) {
if (!mol.getNumConformers()) {
BOOST_LOG(rdErrorLog)
<< "Cannot write molecules with no conformers to XYZ block\n";
return "";
}
const auto& conf = mol.getConformer(confId);
const unsigned int nAtoms = mol.getNumAtoms();
std::stringstream ss;
ss << nAtoms << '\n';
std::string name;
if (mol.getPropIfPresent(common_properties::_Name, name)) {
ss << name.substr(0, name.find_first_of('\n'));
}
ss << '\n';
for (unsigned int i = 0; i < nAtoms; i++) {
const auto& symbol = mol.getAtomWithIdx(i)->getSymbol();
const auto& pos = conf.getAtomPos(i);
ss << boost::format{"%-3s %11.6f %11.6f %11.6f\n"} % symbol % pos.x %
pos.y % pos.z;
}
return ss.str();
}
void MolToXYZFile(const ROMol& mol, const std::string& fName, int confId) {
std::ofstream outStream(fName);
if (!outStream) {
std::ostringstream errout;
errout << "Bad output file " << fName;
throw BadFileException(errout.str());
}
outStream << MolToXYZBlock(mol, confId);
}
} // namespace RDKit
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