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
|
/*=========================================================================
Program: Visualization Toolkit
Module: vtkPDBReader.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 "vtkPDBReader.h"
#include "vtkObjectFactory.h"
#include "vtkPoints.h"
#include "vtkIdTypeArray.h"
vtkStandardNewMacro(vtkPDBReader);
vtkPDBReader::vtkPDBReader()
{
}
vtkPDBReader::~vtkPDBReader()
{
}
void vtkPDBReader::ReadSpecificMolecule(FILE* fp)
{
char linebuf[82], dum1[8], dum2[8];
char atype[4+1];
int hydr = 0;
int i, j;
float x[3];
this->NumberOfAtoms = 0;
this->Points->Allocate(500);
this->AtomType->Allocate(500);
vtkDebugMacro( << "PDB File (" << this->HBScale
<< ", " << this->BScale << ")");
while(fgets(linebuf, sizeof linebuf, fp) != NULL &&
strncmp("END", linebuf, 3))
{
if((0==strncmp("ATOM",linebuf,4) || 0==strncmp("atom",linebuf,4)) ||
(0==strncmp("HETATM",linebuf,6) || 0==strncmp("hetatm",linebuf,6)))
{
sscanf(&linebuf[12],"%4s", dum1);
sscanf(&linebuf[17],"%3s", dum2);
sscanf(&linebuf[30],"%8f%8f%8f", x, x+1, x+2);
if(hydr == 0)
{
this->Points->InsertNextPoint(x);
for(j=0, i=static_cast<int>(strspn(dum1, " ")); i < 5; i++)
{
atype[j++] = dum1[i];
}
this->NumberOfAtoms++;
}
else if( !(dum1[0]=='H' || dum1[0]=='h') )
{ /* skip hydrogen */
this->Points->InsertNextPoint(x);
for(j=0, i=static_cast<int>(strspn(dum1, " ")); i < 5; i++)
{
atype[j++] = dum1[i];
}
//sprintf(aamin[NumberOfAtoms],"%3s", dum2);
this->NumberOfAtoms++;
}
this->AtomType->InsertNextValue(this->MakeAtomType(atype));
}
}
this->Points->Squeeze();
}
void vtkPDBReader::PrintSelf(ostream& os, vtkIndent indent)
{
this->Superclass::PrintSelf(os,indent);
}
|
