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79 lines
2.3 KiB
C
79 lines
2.3 KiB
C
3 weeks ago
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/*=========================================================================
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Program: Visualization Toolkit
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Module: vtkSimpleBondPerceiver.h
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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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/**
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* @class vtkSimpleBondPerceiver
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* @brief Create a simple guess of a molecule's
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* topology
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*
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*
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*
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* vtkSimpleBondPerceiver performs a simple check of all interatomic distances
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* and adds a single bond between atoms that are reasonably close. If the
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* interatomic distance is less than the sum of the two atom's covalent radii
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* plus a tolerance, a single bond is added.
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*
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*
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* @warning
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* This algorithm does not consider valences, hybridization, aromaticity, or
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* anything other than atomic separations. It will not produce anything other
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* than single bonds.
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*/
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#ifndef vtkSimpleBondPerceiver_h
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#define vtkSimpleBondPerceiver_h
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#include "vtkDomainsChemistryModule.h" // For export macro
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#include "vtkMoleculeAlgorithm.h"
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class vtkDataSet;
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class vtkMolecule;
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class VTKDOMAINSCHEMISTRY_EXPORT vtkSimpleBondPerceiver :
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public vtkMoleculeAlgorithm
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{
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public:
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static vtkSimpleBondPerceiver *New();
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vtkTypeMacro(vtkSimpleBondPerceiver,vtkMoleculeAlgorithm);
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void PrintSelf(ostream& os, vtkIndent indent);
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//@{
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/**
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* Set/Get the tolerance used in the comparisons. (Default: 0.45)
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*/
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vtkSetMacro(Tolerance, float);
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vtkGetMacro(Tolerance, float);
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//@}
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protected:
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vtkSimpleBondPerceiver();
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~vtkSimpleBondPerceiver();
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/**
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* This is called by the superclass.
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* This is the method you should override.
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*/
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virtual int RequestData(vtkInformation* request,
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vtkInformationVector** inputVector,
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vtkInformationVector* outputVector);
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float Tolerance;
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private:
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vtkSimpleBondPerceiver(const vtkSimpleBondPerceiver&) VTK_DELETE_FUNCTION;
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void operator=(const vtkSimpleBondPerceiver&) VTK_DELETE_FUNCTION;
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};
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#endif
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