27#ifndef vtkMoleculeReaderBase_h
28#define vtkMoleculeReaderBase_h
30#include "vtkIOChemistryModule.h"
57 vtkSetMacro(BScale,
double);
58 vtkGetMacro(BScale,
double);
65 vtkSetMacro(HBScale,
double);
66 vtkGetMacro(HBScale,
double);
77 vtkGetMacro(NumberOfModels,
unsigned int);
object to represent cell connectivity
abstract superclass for arrays of numeric data
dynamic, self-adjusting array of float
dynamic, self-adjusting array of vtkIdType
a simple class to control print indentation
Read molecular data files.
unsigned int MakeBonds(vtkPoints *points, vtkIdTypeArray *atomTypes, vtkCellArray *newBonds)
Creates molecular bonds (VTK cells) given atomic coordinates (VTK points) and atom types.
vtkSmartPointer< vtkStringArray > AtomTypeStrings
vtkSmartPointer< vtkUnsignedCharArray > SecondaryStructures
int FillOutputPortInformation(int, vtkInformation *) override
Fill the output port information objects for this algorithm.
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
vtkSmartPointer< vtkIdTypeArray > Residue
vtkSetFilePathMacro(FileName)
int RequestData(vtkInformation *, vtkInformationVector **, vtkInformationVector *) override
This is called by the superclass.
vtkGetFilePathMacro(FileName)
unsigned int MakeAtomType(const char *atomType)
Given a string for the type (name) of an atom, returns a unique number for that atom.
vtkSmartPointer< vtkUnsignedCharArray > RGB
virtual void ReadSpecificMolecule(FILE *fp)=0
vtkSmartPointer< vtkUnsignedCharArray > SecondaryStructuresEnd
vtkSmartPointer< vtkPoints > Points
int ReadMolecule(FILE *fp, vtkPolyData *output)
Reads a molecule from the passed file pointer and creates a vtkPolyData.
vtkNew< vtkPeriodicTable > PeriodicTable
vtkSmartPointer< vtkUnsignedCharArray > SecondaryStructuresBegin
vtkSmartPointer< vtkIdTypeArray > AtomType
vtkSmartPointer< vtkUnsignedIntArray > Model
unsigned int NumberOfModels
vtkSmartPointer< vtkUnsignedCharArray > IsHetatm
vtkSmartPointer< vtkUnsignedCharArray > Chain
vtkSmartPointer< vtkMolecule > Molecule
~vtkMoleculeReaderBase() override
vtkSmartPointer< vtkFloatArray > Radii
class describing a molecule
Allocate and hold a VTK object.
Access to information about the elements.
represent and manipulate 3D points
Superclass for algorithms that produce only polydata as output.
concrete dataset represents vertices, lines, polygons, and triangle strips
Hold a reference to a vtkObjectBase instance.
a vtkAbstractArray subclass for strings
dynamic, self-adjusting array of unsigned char
dynamic, self-adjusting array of unsigned int