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
|
/*=========================================================================
Program: Visualization Toolkit
Module: vtkBond.cxx
Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
All rights reserved.
See Copyright.txt or http://www.kitware.com/Copyright.htm for details.
This software is distributed WITHOUT ANY WARRANTY; without even
the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR
PURPOSE. See the above copyright notice for more information.
=========================================================================*/
#include "vtkBond.h"
#include "vtkAtom.h"
#include "vtkMolecule.h"
#include "vtkVector.h"
#include "vtkVectorOperators.h"
#include <cassert>
//----------------------------------------------------------------------------
vtkBond::vtkBond(vtkMolecule *parent, vtkIdType id,
vtkIdType beginAtomId, vtkIdType endAtomId)
: Molecule(parent), Id(id), BeginAtomId(beginAtomId), EndAtomId(endAtomId)
{
assert(parent != 0);
assert(id < parent->GetNumberOfBonds());
assert(beginAtomId < parent->GetNumberOfAtoms());
assert(endAtomId < parent->GetNumberOfAtoms());
}
//----------------------------------------------------------------------------
void vtkBond::PrintSelf(ostream &os, vtkIndent indent)
{
os << indent << "Molecule: " << this->Molecule
<< " Id: " << this->Id
<< " Order: " << this->GetOrder()
<< " Length: " << this->GetLength()
<< " BeginAtomId: " << this->BeginAtomId
<< " EndAtomId: " << this->EndAtomId << endl;
}
//----------------------------------------------------------------------------
double vtkBond::GetLength() const
{
// Reimplement here to avoid the potential cost of building the EdgeList
// (We already know the atomIds, no need to look them up)
vtkVector3f pos1 = this->Molecule->GetAtomPosition(this->BeginAtomId);
vtkVector3f pos2 = this->Molecule->GetAtomPosition(this->EndAtomId);
return (pos2 - pos1).Norm();
}
//----------------------------------------------------------------------------
vtkIdType vtkBond::GetBeginAtomId() const
{
return this->BeginAtomId;
}
//----------------------------------------------------------------------------
vtkIdType vtkBond::GetEndAtomId() const
{
return this->EndAtomId;
}
//----------------------------------------------------------------------------
vtkAtom vtkBond::GetBeginAtom()
{
return this->Molecule->GetAtom(this->BeginAtomId);
}
//----------------------------------------------------------------------------
vtkAtom vtkBond::GetEndAtom()
{
return this->Molecule->GetAtom(this->EndAtomId);
}
//----------------------------------------------------------------------------
const vtkAtom vtkBond::GetBeginAtom() const
{
return this->Molecule->GetAtom(this->BeginAtomId);
}
//----------------------------------------------------------------------------
const vtkAtom vtkBond::GetEndAtom() const
{
return this->Molecule->GetAtom(this->EndAtomId);
}
//----------------------------------------------------------------------------
unsigned short vtkBond::GetOrder()
{
return this->Molecule->GetBondOrder(this->Id);
}
|
