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
78
79
|
//
// Copyright (C) 2003-2006 greg Landrum and Rational Discovery LLC
//
// @@ All Rights Reserved @@
//
#ifndef _SEQS_HPP_
#define _SEQS_HPP_
#include <GraphMol/RDKitBase.h>
#include <iostream>
#include <boost/python.hpp>
namespace python = boost::python;
namespace RDKit{
// Note: T1 should be some iterator type,
// T2 is the value when we dereference T
template<class T1, class T2> class ReadOnlySeq{
private:
T1 _start,_end,_pos;
int _size;
public:
//ReadOnlySeq() {};
ReadOnlySeq(T1 start,T1 end) : _start(start), _end(end), _pos(start), _size(-1) {};
ReadOnlySeq(const ReadOnlySeq<T1,T2> &other) {
std::cerr << "-------- ROS Copy" << std::endl;
_start = other._start;
_end = other._end;
_pos = other._pos;
_size = other._size;
}
void reset() {
_pos = _start;
}
ReadOnlySeq<T1,T2> *__iter__() {
std::cerr << "**** ITER ****" << std::endl;
reset();
return this;
};
T2 next() {
std::cerr << "\tnext: " << *_pos << std::endl;
if(_pos == _end){
PyErr_SetString(PyExc_StopIteration,"End of sequence hit");
throw python::error_already_set();
}
T2 res = *_pos;
_pos++;
return res;
}
T2 get_item(int which) {
if(which >= len() ){
PyErr_SetString(PyExc_IndexError,"End of sequence hit");
throw python::error_already_set();
}
T1 it=_start;
for(int i=0;i<which;i++){
it++;
}
return *it;
}
int len() {
//std::cerr << "LEN: " << std::endl;
if(_size<0){
_size = 0;
for(T1 tmp=_start;tmp!=_end;tmp++){
//std::cerr << "\tincr: " << std::endl;
_size++;
}
}
//std::cerr << "\tret" << std::endl;
return _size;
}
};
typedef ReadOnlySeq<ROMol::AtomIterator,Atom*> AtomIterSeq;
typedef ReadOnlySeq<ROMol::AromaticAtomIterator,Atom*> AromaticAtomIterSeq;
typedef ReadOnlySeq<ROMol::HeteroatomIterator,Atom*> HeteroatomIterSeq;
typedef ReadOnlySeq<ROMol::BondIterator,Bond*> BondIterSeq;
}
#endif
|
