mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
108 lines
3.1 KiB
C++
108 lines
3.1 KiB
C++
// $Id$
|
|
//
|
|
// Copyright (C) 2003-2008 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.
|
|
//
|
|
#include "FragCatParams.h"
|
|
#include "FragCatalogUtils.h"
|
|
#include <GraphMol/RDKitBase.h>
|
|
#include <sstream>
|
|
#include <boost/cstdint.hpp>
|
|
|
|
namespace RDKit{
|
|
using boost::int32_t;
|
|
using boost::uint32_t;
|
|
|
|
FragCatParams::FragCatParams(unsigned int lLen, unsigned int uLen,
|
|
const std::string &fgroupFile, double tol) {
|
|
d_funcGroups.clear();
|
|
d_typeStr = "Fragment Catalog Parameters";
|
|
CHECK_INVARIANT(lLen<=uLen,"The upper length for fragments must be >= lower length");
|
|
d_lowerFragLen = lLen;
|
|
d_upperFragLen = uLen;
|
|
d_tolerance = tol;
|
|
d_funcGroups = readFuncGroups(fgroupFile);
|
|
}
|
|
|
|
FragCatParams::FragCatParams(const FragCatParams &other) {
|
|
d_funcGroups.clear();
|
|
// copy consttructor
|
|
d_typeStr = other.getTypeStr();
|
|
d_lowerFragLen = other.getLowerFragLength();
|
|
d_upperFragLen = other.getUpperFragLength();
|
|
d_tolerance = other.getTolerance();
|
|
|
|
// std::cout << "In param copier\n";
|
|
const MOL_SPTR_VECT &ofgrps = other.getFuncGroups();
|
|
//const MOL_PTR_VECT &ofgrps = other.getFuncGroups();
|
|
MOL_SPTR_VECT::const_iterator fgi;
|
|
//MOL_PTR_VECT_CI fgi;
|
|
for (fgi = ofgrps.begin(); fgi != ofgrps.end(); fgi++) {
|
|
ROMol *nmol = new ROMol(*(fgi->get()));
|
|
//ROMol *nmol = new ROMol(*(*fgi));
|
|
d_funcGroups.push_back(ROMOL_SPTR(nmol));
|
|
//d_funcGroups.push_back(nmol);
|
|
}
|
|
}
|
|
|
|
FragCatParams::FragCatParams(const std::string &pickle) {
|
|
d_typeStr = "Fragment Catalog Parameters";
|
|
this->initFromString(pickle);
|
|
}
|
|
|
|
FragCatParams::~FragCatParams() {
|
|
}
|
|
|
|
const MOL_SPTR_VECT &FragCatParams::getFuncGroups() const {
|
|
return d_funcGroups;
|
|
}
|
|
|
|
const ROMol *FragCatParams::getFuncGroup(unsigned int fid) const {
|
|
URANGE_CHECK(fid, d_funcGroups.size());
|
|
//return d_funcGroups[fid];
|
|
return d_funcGroups[fid].get();
|
|
}
|
|
|
|
void FragCatParams::toStream(std::ostream &ss) const {
|
|
ss << d_lowerFragLen << " " << d_upperFragLen << " " << d_tolerance << "\n";
|
|
ss << d_funcGroups.size() << "\n";
|
|
for(MOL_SPTR_VECT::const_iterator funcGroup=d_funcGroups.begin();
|
|
funcGroup != d_funcGroups.end();
|
|
funcGroup++){
|
|
std::string text;
|
|
(*funcGroup)->getProp(common_properties::_Name,text);
|
|
ss << text;
|
|
ss << "\t";
|
|
(*funcGroup)->getProp(common_properties::_fragSMARTS,text);
|
|
ss << text;
|
|
ss << "\n";
|
|
}
|
|
}
|
|
std::string FragCatParams::Serialize() const {
|
|
std::stringstream ss;
|
|
toStream(ss);
|
|
return ss.str();
|
|
}
|
|
|
|
void FragCatParams::initFromString(const std::string &text){
|
|
std::stringstream ss(text);
|
|
initFromStream(ss);
|
|
}
|
|
|
|
void FragCatParams::initFromStream(std::istream &ss){
|
|
ss >> d_lowerFragLen;
|
|
ss >> d_upperFragLen;
|
|
ss >> d_tolerance;
|
|
int nGroups;
|
|
ss >> nGroups;
|
|
//std::cout << "Reading " << nGroups << " Groups" << std::endl;
|
|
|
|
d_funcGroups = readFuncGroups(ss,nGroups);
|
|
}
|
|
}
|