使用VTK来显示分子结构

我们一般是使用VMD来显示分子结构，分子结构或者是DNA结构，我们是从PDB银行下载的。如果我们使用VTK来显示分子结构行不行呢？查阅了资料，发现是可行的。因为在vtk的example中就有这样一个例子。使用pdbreader来读取pdb格式的文件，然后显示。在这里我就抛一块砖头了。

#include <iostream>
#include <cmath>
#include <string>

#include <vtkNew.h>
#include <vtkGlyph3D.h>
#include <vtkNamedColors.h>
#include <vtkLODActor.h>
#include <vtkPDBReader.h> //reader
#include <vtkPolyDataMapper.h>
#include <vtkProperty.h>
#include <vtkRenderWindow.h>
#include <vtkRenderer.h>
#include <vtkRenderWindowInteractor.h>
#include <vtkSphereSource.h>
#include <vtkTubeFilter.h>
#include <vtkSmartPointer.h>
#include <vtkInteractorStyleTrackballCamera.h>
//必要的文件头

using namespace std;

int main(int, char**)
{
    string filename="../data/1mbs.pdb"; //这个文件我会放在链接处的。

    vtkNew<vtkNamedColors> colors;
    vtkNew<vtkRenderer> renderer;
    renderer->SetBackground(colors->GetColor3d("SlateGray").GetData());
    vtkNew<vtkRenderWindow> renderWindow;
    renderWindow->AddRenderer(renderer);
    renderWindow->SetSize(1024,1024);
    vtkNew<vtkRenderWindowInteractor> iren;
    iren->SetRenderWindow(renderWindow);


    vtkNew<vtkPDBReader> reader;
    reader->SetFileName(filename.c_str());
    reader->SetHBScale(1.0);
    reader->SetBScale(1.0);
    reader->Update();
    cout<<"# of atoms is: "<<reader->GetNumberOfAtoms()<<endl;

    double resolution=std::sqrt(300000.0/reader->GetNumberOfAtoms());
    if(resolution>20)
        resolution=20;
    if(resolution<4)
        resolution=4;
    cout<<"Resolution is: "<<resolution<<endl;
    vtkNew<vtkSphereSource> sphere;
    sphere->SetCenter(0,0,0);
    sphere->SetRadius(1);
    sphere->SetThetaResolution(static_cast<int>(resolution));
    sphere->SetPhiResolution(static_cast<int>(resolution));

    vtkNew<vtkGlyph3D> glyph;
    glyph->SetInputConnection(reader->GetOutputPort());
    glyph->SetOrient(1);
    glyph->SetColorMode(1);
    glyph->SetScaleMode(2);
    glyph->SetScaleFactor(0.25);
    glyph->SetSourceConnection(sphere->GetOutputPort());

    vtkNew<vtkPolyDataMapper> atomMapper;
    atomMapper->SetInputConnection(glyph->GetOutputPort());
    atomMapper->UseLookupTableScalarRangeOff();
    atomMapper->ScalarVisibilityOn();
    atomMapper->SetScalarModeToDefault();

    vtkNew<vtkLODActor> atom;
    atom->SetMapper(atomMapper);
    atom->GetProperty()->SetRepresentationToSurface();
    atom->GetProperty()->SetInterpolationToGouraud();
    atom->GetProperty()->SetAmbient(0.1);
    atom->GetProperty()->SetDiffuse(0.7);
    atom->GetProperty()->SetSpecular(0.5);
    atom->GetProperty()->SetSpecularPower(80);
    atom->GetProperty()->SetSpecularColor(colors->GetColor3d("White").GetData());
    atom->SetNumberOfCloudPoints(30000);

    renderer->AddActor(atom);

    vtkNew<vtkTubeFilter> tube;
    tube->SetInputConnection(reader->GetOutputPort());
    tube->SetNumberOfSides(static_cast<int>(resolution));
    tube->CappingOff();
    tube->SetRadius(0.2);
    tube->SetVaryRadius(0);
    tube->SetRadiusFactor(10);

    vtkNew<vtkPolyDataMapper> bondMapper;
    bondMapper->SetInputConnection(tube->GetOutputPort());
    bondMapper->UseLookupTableScalarRangeOff();
    bondMapper->ScalarVisibilityOff();
    bondMapper->SetScalarModeToDefault();

    vtkNew<vtkLODActor> bond;
    bond->SetMapper(bondMapper);
    bond->GetProperty()->SetRepresentationToSurface();
    bond->GetProperty()->SetInterpolationToGouraud();
    bond->GetProperty()->SetAmbient(0.1);
    bond->GetProperty()->SetDiffuse(0.7);
    bond->GetProperty()->SetSpecular(0.5);
    bond->GetProperty()->SetSpecularPower(80);
    bond->GetProperty()->SetSpecularColor(colors->GetColor3d("White").GetData());

    vtkNew<vtkInteractorStyleTrackballCamera> style;
    iren->SetInteractorStyle(style);

    renderer->AddActor(bond);
    renderWindow->Render(); //这里必须要渲染一下，数据量太大了。
    iren->Initialize();
    iren->Start();


    return 0;
}

图 显示渲染的3D图像

文件链接：https://download.csdn.net/download/kangdehua/90250402