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58 lines
1.6 KiB
C++
58 lines
1.6 KiB
C++
//
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// Copyright (C) 2013 Greg Landrum and NextMove Software
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <iostream>
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#include <fstream>
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#include <RDGeneral/BadFileException.h>
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#include <GraphMol/FileParsers/MolSupplier.h>
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#include <GraphMol/FileParsers/FileParsers.h>
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namespace RDKit {
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PDBMolSupplier::PDBMolSupplier(std::istream *inStream, bool takeOwnership,
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bool sanitize, bool removeHs,
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unsigned int flavor) {
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dp_inStream = inStream;
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df_owner = takeOwnership;
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df_sanitize = sanitize;
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df_removeHs = removeHs;
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d_flavor = flavor;
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}
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PDBMolSupplier::PDBMolSupplier(const std::string &fileName, bool sanitize,
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bool removeHs, unsigned int flavor) {
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std::ifstream *ifs =
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new std::ifstream(fileName.c_str(), std::ios_base::binary);
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if (!ifs || !(*ifs) || ifs->bad()) {
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std::ostringstream errout;
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errout << "Bad input file " << fileName;
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throw BadFileException(errout.str());
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}
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dp_inStream = (std::istream *)ifs;
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df_owner = true;
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df_sanitize = sanitize;
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df_removeHs = removeHs;
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d_flavor = flavor;
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}
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void PDBMolSupplier::init() {}
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void PDBMolSupplier::reset() {}
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ROMol *PDBMolSupplier::next() {
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return (ROMol *)PDBDataStreamToMol(dp_inStream, df_sanitize, df_removeHs,
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d_flavor);
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}
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bool PDBMolSupplier::atEnd() {
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if (dp_inStream->eof()) return true;
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int ch = dp_inStream->peek();
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return ch == -1;
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}
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}
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