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
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
|
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: connectivityDescriptors.C,v 1.1.28.1 2007/03/16 00:06:46 bertsch Exp $
//
#include <BALL/QSAR/connectivityDescriptors.h>
#include <BALL/KERNEL/forEach.h>
#include <BALL/KERNEL/bond.h>
#include <BALL/KERNEL/bondIterator.h>
#include <BALL/KERNEL/atomIterator.h>
#include <BALL/KERNEL/PTE.h>
#include <BALL/KERNEL/fragment.h>
namespace BALL
{
//////////////////
// Zagreb index
//////////////////
ZagrebIndex::ZagrebIndex()
: ConnectivityBase("ZagrebIndex", "")
{
}
ZagrebIndex::ZagrebIndex(const ZagrebIndex& zi)
: ConnectivityBase(zi)
{
}
ZagrebIndex::~ZagrebIndex()
{
}
ZagrebIndex& ZagrebIndex::operator = (const ZagrebIndex& zi)
{
this->setName(zi.getName());
this->setUnit(zi.getUnit());
return *this;
}
double ZagrebIndex::compute(AtomContainer& ac)
{
//if (!isValid_(ac))
//{
// do nothing...
//}
double sum = 0;
AtomConstIterator atom_it = ac.beginAtom();
BALL_FOREACH_ATOM (ac, atom_it)
{
if (atom_it->getElement() != PTE[Element::H])
{
Atom::BondConstIterator bond_it;
int delta = 0; // heavy degree
for (bond_it = atom_it->beginBond(); bond_it != atom_it->endBond(); bond_it++)
{
if (bond_it->getBoundAtom(*atom_it)->getElement() != PTE[Element::H])
{
delta++;
}
}
sum += delta*delta;
}
}
//ac.setProperty("ZagrebIndex", sum);
return sum;
}
/////////////////////
// Balabans index j
////////////////////
BalabanIndexJ::BalabanIndexJ()
: ConnectivityBase("BalabanIndexJ", "")
{
}
BalabanIndexJ::BalabanIndexJ(const BalabanIndexJ& bij)
: ConnectivityBase(bij)
{
}
BalabanIndexJ::~BalabanIndexJ()
{
}
BalabanIndexJ& BalabanIndexJ::operator = (const BalabanIndexJ& bij)
{
this->setName(bij.getName());
this->setUnit(bij.getUnit());
return *this;
}
} //namespace BALL
|
