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/*=========================================================================
Program: Visualization Toolkit
Module: $RCSfile: vtkPDBReader.cxx,v $
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"
vtkCxxRevisionMacro(vtkPDBReader, "$Revision: 1.5 $");
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);
}
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