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87 lines
2.3 KiB
87 lines
2.3 KiB
/*=========================================================================
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Program: Visualization Toolkit
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Module: $RCSfile: vtkPDBReader.cxx,v $
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Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
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All rights reserved.
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See Copyright.txt or http://www.kitware.com/Copyright.htm for details.
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This software is distributed WITHOUT ANY WARRANTY; without even
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the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR
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PURPOSE. See the above copyright notice for more information.
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=========================================================================*/
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#include "vtkPDBReader.h"
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#include "vtkObjectFactory.h"
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#include "vtkPoints.h"
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#include "vtkIdTypeArray.h"
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vtkCxxRevisionMacro(vtkPDBReader, "$Revision: 1.5 $");
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vtkStandardNewMacro(vtkPDBReader);
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vtkPDBReader::vtkPDBReader()
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{
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}
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vtkPDBReader::~vtkPDBReader()
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{
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}
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void vtkPDBReader::ReadSpecificMolecule(FILE* fp)
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{
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char linebuf[82], dum1[8], dum2[8];
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char atype[4+1];
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int hydr = 0;
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int i, j;
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float x[3];
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this->NumberOfAtoms = 0;
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this->Points->Allocate(500);
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this->AtomType->Allocate(500);
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vtkDebugMacro( << "PDB File (" << this->HBScale
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<< ", " << this->BScale << ")");
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while(fgets(linebuf, sizeof linebuf, fp) != NULL &&
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strncmp("END", linebuf, 3))
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{
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if((0==strncmp("ATOM",linebuf,4) || 0==strncmp("atom",linebuf,4)) ||
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(0==strncmp("HETATM",linebuf,6) || 0==strncmp("hetatm",linebuf,6)))
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{
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sscanf(&linebuf[12],"%4s", dum1);
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sscanf(&linebuf[17],"%3s", dum2);
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sscanf(&linebuf[30],"%8f%8f%8f", x, x+1, x+2);
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if(hydr == 0)
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{
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this->Points->InsertNextPoint(x);
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for(j=0, i=static_cast<int>(strspn(dum1, " ")); i < 5; i++)
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{
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atype[j++] = dum1[i];
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}
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this->NumberOfAtoms++;
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}
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else if( !(dum1[0]=='H' || dum1[0]=='h') )
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{ /* skip hydrogen */
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this->Points->InsertNextPoint(x);
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for(j=0, i=static_cast<int>(strspn(dum1, " ")); i < 5; i++)
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{
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atype[j++] = dum1[i];
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}
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//sprintf(aamin[NumberOfAtoms],"%3s", dum2);
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this->NumberOfAtoms++;
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}
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this->AtomType->InsertNextValue(this->MakeAtomType(atype));
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}
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}
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this->Points->Squeeze();
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}
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void vtkPDBReader::PrintSelf(ostream& os, vtkIndent indent)
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{
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this->Superclass::PrintSelf(os,indent);
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}
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