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https://github.com/rdkit/rdkit.git
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104 lines
2.9 KiB
C++
Executable File
104 lines
2.9 KiB
C++
Executable File
// $Id$
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//
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// Copyright (C) 2003-2008 Greg Landrum and Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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//
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#include "FragCatParams.h"
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#include "FragCatalogUtils.h"
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#include <GraphMol/RDKitBase.h>
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#include <sstream>
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#include <boost/cstdint.hpp>
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namespace RDKit{
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using boost::int32_t;
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using boost::uint32_t;
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FragCatParams::FragCatParams(unsigned int lLen, unsigned int uLen,
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std::string fgroupFile, double tol) {
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d_funcGroups.clear();
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d_typeStr = "Fragment Catalog Parameters";
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CHECK_INVARIANT(lLen<=uLen,"The upper length for fragments must be >= lower length");
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d_lowerFragLen = lLen;
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d_upperFragLen = uLen;
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d_tolerance = tol;
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d_funcGroups = readFuncGroups(fgroupFile);
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}
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FragCatParams::FragCatParams(const FragCatParams &other) {
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d_funcGroups.clear();
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// copy consttructor
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d_typeStr = other.getTypeStr();
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d_lowerFragLen = other.getLowerFragLength();
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d_upperFragLen = other.getUpperFragLength();
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d_tolerance = other.getTolerance();
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// std::cout << "In param copier\n";
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const MOL_SPTR_VECT &ofgrps = other.getFuncGroups();
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//const MOL_PTR_VECT &ofgrps = other.getFuncGroups();
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MOL_SPTR_VECT::const_iterator fgi;
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//MOL_PTR_VECT_CI fgi;
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for (fgi = ofgrps.begin(); fgi != ofgrps.end(); fgi++) {
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ROMol *nmol = new ROMol(*(fgi->get()));
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//ROMol *nmol = new ROMol(*(*fgi));
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d_funcGroups.push_back(ROMOL_SPTR(nmol));
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//d_funcGroups.push_back(nmol);
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}
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}
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FragCatParams::FragCatParams(const std::string &pickle) {
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d_typeStr = "Fragment Catalog Parameters";
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this->initFromString(pickle);
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}
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FragCatParams::~FragCatParams() {
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}
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const MOL_SPTR_VECT &FragCatParams::getFuncGroups() const {
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return d_funcGroups;
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}
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const ROMol *FragCatParams::getFuncGroup(unsigned int fid) const {
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RANGE_CHECK(0, fid, d_funcGroups.size());
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//return d_funcGroups[fid];
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return d_funcGroups[fid].get();
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}
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void FragCatParams::toStream(std::ostream &ss) const {
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ss << d_lowerFragLen << " " << d_upperFragLen << " " << d_tolerance << "\n";
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ss << d_funcGroups.size() << "\n";
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for(MOL_SPTR_VECT::const_iterator funcGroup=d_funcGroups.begin();
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funcGroup != d_funcGroups.end();
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funcGroup++){
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std::string text;
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(*funcGroup)->getProp("_Name",text);
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ss << text;
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ss << "\t";
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(*funcGroup)->getProp("_fragSMARTS",text);
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ss << text;
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ss << "\n";
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}
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}
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std::string FragCatParams::Serialize() const {
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std::stringstream ss;
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toStream(ss);
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return ss.str();
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}
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void FragCatParams::initFromString(const std::string &text){
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std::stringstream ss(text);
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initFromStream(ss);
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}
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void FragCatParams::initFromStream(std::istream &ss){
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ss >> d_lowerFragLen;
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ss >> d_upperFragLen;
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ss >> d_tolerance;
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int nGroups;
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ss >> nGroups;
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//std::cout << "Reading " << nGroups << " Groups" << std::endl;
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d_funcGroups = readFuncGroups(ss,nGroups);
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}
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}
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