/usr/include/rdkit/GraphMol/FMCS/SeedSet.h is in librdkit-dev 201503-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 | // $Id$
//
// Copyright (C) 2014 Novartis Institutes for BioMedical Research
//
// @@ 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.
//
#pragma once
#include <map>
#include <algorithm>
#include "Seed.h"
namespace RDKit {
namespace FMCS {
class SeedSet { // sorted by amount of bonds
typedef std::list<Seed> ValueSet;
ValueSet Seeds;
Seed EmptySeed;
public:
typedef Seed Value;
typedef ValueSet::iterator iterator;
typedef ValueSet::const_iterator const_iterator;
public:
void clear() {
Seeds.clear();
}
void erase(iterator where) {
Seeds.erase(where);
}
size_t size () {
return Seeds.size (); // for statistics only
}
bool empty() {
return Seeds.empty();
}
iterator begin() {
return Seeds.begin();
}
iterator end () {
return Seeds.end ();
}
Value& front() {
return Seeds.front();
}
const_iterator begin()const {
return Seeds.begin();
}
const_iterator end ()const {
return Seeds.end ();
}
const Value& front()const {
return Seeds.front();
}
Value& push_back(const Value& seed) {
Seeds.push_back(seed);
return Seeds.back();
}
Value& add(const Value& seed) {
iterator where;
for(where = Seeds.begin(); where != Seeds.end(); where++) // find position in sorted list
if(where->getNumBonds() < seed.getNumBonds())
break;
iterator it = Seeds.insert(where, EmptySeed);
Value& val = *it;
val.setMoleculeFragment(seed);
return val;
}
};
}
}
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