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97 lines
3.1 KiB
C++
97 lines
3.1 KiB
C++
/*=========================================================================
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Program: Visualization Toolkit
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Module: vtkBond.cxx
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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 "vtkBond.h"
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#include "vtkAtom.h"
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#include "vtkMolecule.h"
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#include "vtkVector.h"
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#include "vtkVectorOperators.h"
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#include <cassert>
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//----------------------------------------------------------------------------
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vtkBond::vtkBond(vtkMolecule *parent, vtkIdType id,
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vtkIdType beginAtomId, vtkIdType endAtomId)
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: Molecule(parent), Id(id), BeginAtomId(beginAtomId), EndAtomId(endAtomId)
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{
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assert(parent != 0);
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assert(id < parent->GetNumberOfBonds());
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assert(beginAtomId < parent->GetNumberOfAtoms());
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assert(endAtomId < parent->GetNumberOfAtoms());
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}
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//----------------------------------------------------------------------------
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void vtkBond::PrintSelf(ostream &os, vtkIndent indent)
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{
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os << indent << "Molecule: " << this->Molecule
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<< " Id: " << this->Id
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<< " Order: " << this->GetOrder()
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<< " Length: " << this->GetLength()
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<< " BeginAtomId: " << this->BeginAtomId
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<< " EndAtomId: " << this->EndAtomId << endl;
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}
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//----------------------------------------------------------------------------
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double vtkBond::GetLength() const
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{
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// Reimplement here to avoid the potential cost of building the EdgeList
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// (We already know the atomIds, no need to look them up)
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vtkVector3f pos1 = this->Molecule->GetAtomPosition(this->BeginAtomId);
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vtkVector3f pos2 = this->Molecule->GetAtomPosition(this->EndAtomId);
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return (pos2 - pos1).Norm();
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}
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//----------------------------------------------------------------------------
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vtkIdType vtkBond::GetBeginAtomId() const
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{
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return this->BeginAtomId;
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}
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//----------------------------------------------------------------------------
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vtkIdType vtkBond::GetEndAtomId() const
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{
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return this->EndAtomId;
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}
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//----------------------------------------------------------------------------
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vtkAtom vtkBond::GetBeginAtom()
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{
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return this->Molecule->GetAtom(this->BeginAtomId);
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}
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//----------------------------------------------------------------------------
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vtkAtom vtkBond::GetEndAtom()
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{
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return this->Molecule->GetAtom(this->EndAtomId);
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}
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//----------------------------------------------------------------------------
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const vtkAtom vtkBond::GetBeginAtom() const
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{
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return this->Molecule->GetAtom(this->BeginAtomId);
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}
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//----------------------------------------------------------------------------
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const vtkAtom vtkBond::GetEndAtom() const
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{
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return this->Molecule->GetAtom(this->EndAtomId);
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}
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//----------------------------------------------------------------------------
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unsigned short vtkBond::GetOrder()
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{
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return this->Molecule->GetBondOrder(this->Id);
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}
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