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C++ Mol类代码示例

本文整理汇总了C++中Mol类的典型用法代码示例。如果您正苦于以下问题：C++ Mol类的具体用法？C++ Mol怎么用？C++ Mol使用的例子？那么, 这里精选的类代码示例或许可以为您提供帮助。


在下文中一共展示了Mol类的15个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。

示例1: test7

void test7() {
  string smi = "c1ccccc1C";
#if 1
  Mol *m = SmilesToMol(smi);
  Mol::AromaticAtomIterator atomIt;
  Mol::AromaticAtomIterator beginP(m->beginAromaticAtoms());
  Mol::AromaticAtomIterator endP(m->endAromaticAtoms());
  unsigned int idx = 0;
  for (atomIt = beginP; atomIt != endP; atomIt++) {
    TEST_ASSERT((*atomIt)->getIdx() == idx);
    idx++;
  }
  TEST_ASSERT(idx == 6);

  atomIt = beginP;
  atomIt++;
  atomIt--;
  TEST_ASSERT((*atomIt)->getIdx() == 0);

  delete m;
  smi = "Cc1ccccc1";
  m = SmilesToMol(smi);
  beginP = m->beginAromaticAtoms();
  endP = m->endAromaticAtoms();
  idx = 0;
  for (atomIt = beginP; atomIt != endP; atomIt++) {
    TEST_ASSERT((*atomIt)->getIdx() == idx + 1);
    idx++;
  }
  TEST_ASSERT(idx == 6);
#endif
  BOOST_LOG(rdInfoLog) << "test7 done" << endl;
}
开发者ID:connorcoley，项目名称:rdkit，代码行数:33，代码来源:itertest.cpp

示例2: UpdateShadowmap

void MyFrame::OnReadFile (wxString filename)
{
   if (mol.ReadPdb((const char*)filename.mb_str(wxConvUTF8) )) {
       if ((mol.natm==0) && (mol.nhetatm!=0)) geoSettings.showHetatm=true;
       MyTab::EnableGeom();
       UpdateShadowmap();
       wxString name( mol.GetMolName(), wxConvUTF8 ); 
       SetTitle(  name.BeforeLast('.')+ _T(" - QuteMol") );
       m_tb->SetTitleText(name);
       geoSettings.Apply();

       // redo shaders, as texture size could have changed 
       cgSettings.UpdateShaders();

   } else {
      wxMessageBox(wxString::FromAscii(QAtom::lastReadError), _T(":-("), wxOK | wxICON_EXCLAMATION, this);
      m_tb->SetTitleText();
   }
   
  // remake shaders cos texture size could have changed...

   
   //theText->LoadFile(openFileDialog->GetFilename());
   //SetStatusText(GetCurrentFilename(), 0);      
}
开发者ID:zulman，项目名称:qutemol，代码行数:25，代码来源:main.cpp

示例3: free_dyna

Mol *read_atomic_coordinates(const char *file)
{
   long fpos;
   float x, y, z;
   int ord, natoms;

   free_dyna();

   if(find_string("Standard orientation")) {
      do {
         fpos = ftell(fp);
         natoms = addTrajectoryStep();
         } while(find_string("Standard orientation"));
   }
   else {
      rewind(fp);
      if(find_string("Z-Matrix orientation")) {
         do {
            fpos = ftell(fp);
            natoms = addTrajectoryStep();
         } while(find_string("Z-Matrix orientation"));
      }
      else {
           rewind(fp);
           if(find_string("Input orientation")) {
                do {
                 fpos = ftell(fp);
                 natoms = addTrajectoryStep();
                } while(find_string("Input orientation"));
           }
      }
   }

   Mol *mol = add_mol(file);
   dynamics.molecule = mol;
   dynamics.current = dynamics.ntotalsteps - 1;

   fseek(fp, fpos, SEEK_SET);

   if(!find_string("Coordinates (Angstroms)")) return 0;
   if(!find_string("-----")) return 0;

   fgets(line, 255, fp);
   do {
      if(flagG9803) {
      if(sscanf(line, "%*d %d %*d %f %f %f", &ord, &x, &y, &z) != 4) return 0;
      }
      else {
      if(sscanf(line, "%*d %d %f %f %f", &ord, &x, &y, &z) != 4) return 0;
      }
      if(ord >= 0) mol->AddNewAtom(ord, x, y, z);
      fgets(line, 255, fp);
   } while(!strstr(line, "------"));



   return mol;
}
开发者ID:carlfahl，项目名称:molekel，代码行数:58，代码来源:readgauss.cpp

示例4: glFinish

AOgpu2::AOgpu2( Point3f dir, Mol &m, int ndir){
  
  shadowmap.computeAsTexture(dir, true, shadowAOCanvas );
  glFinish();
  
  moltextureCanvas.SetAsOutput();
  
  glDisable(GL_VERTEX_PROGRAM_ARB);
  glEnable(GL_FRAGMENT_PROGRAM_ARB);

  
  aogpu_settings.BindDrawAOShader();
  for (int i=0; i<3; i++) {
    glProgramEnvParameter4fARB(GL_FRAGMENT_PROGRAM_ARB, i, 
      matSM[0][i],matSM[1][i],matSM[2][i],matSM[3][i]
    );
    //printf("Sending %d (%f %f %f %f)\n", i, mat[0][i],mat[1][i],mat[2][i],mat[3][i]);
  }
  glProgramEnvParameter4fARB(GL_FRAGMENT_PROGRAM_ARB, 3, dir[0],dir[1],dir[2], 4.0/ndir );
  glProgramEnvParameter4fARB(GL_FRAGMENT_PROGRAM_ARB, 4, 
      0,stick_radius,0,0
  );

  m.DrawOnTexture();
  
  glDisable(GL_BLEND);
  
  glEnable(GL_VERTEX_PROGRAM_ARB);
  
};
开发者ID:zulman，项目名称:qutemol，代码行数:30，代码来源:ShadowMap.cpp

示例5: test5

void test5() {
  string smi = "CCCC";
  Mol *m = SmilesToMol(smi);
  Mol::BondIterator bondIt;
  unsigned int idx = 0;
  for (bondIt = m->beginBonds(); bondIt != m->endBonds(); bondIt++) {
    CHECK_INVARIANT((*bondIt)->getIdx() == idx, "bad idx");
    idx++;
  }
  CHECK_INVARIANT(idx == 3, "bad idx");
  idx = 0;
  for (bondIt = m->beginBonds(); bondIt != m->endBonds(); bondIt++) {
    CHECK_INVARIANT((*bondIt)->getIdx() == idx, "bad idx");
    idx++;
  }
  CHECK_INVARIANT(idx == 3, "bad idx");

  idx = 0;
  Mol::BondIterator beginP(m->beginBonds());
  Mol::BondIterator endP(m->endBonds());
  for (bondIt = beginP; bondIt != endP; bondIt++) {
    CHECK_INVARIANT((*bondIt)->getIdx() == idx, "bad idx");
    idx++;
  }
  CHECK_INVARIANT(idx == 3, "bad idx");

  BOOST_LOG(rdInfoLog) << "test5 done" << endl;
}
开发者ID:connorcoley，项目名称:rdkit，代码行数:28，代码来源:itertest.cpp

示例6: test8

void test8() {
  {
    string smi = "CC1CC2CC1C2";
    Mol *m = SmilesToMol(smi);
    QueryAtom *q = new QueryAtom();
    q->setQuery(makeAtomExplicitDegreeQuery(3));
    q->expandQuery(makeAtomRingBondCountQuery(2));
    unsigned int nSeen = 0;
    for (Mol::QueryAtomIterator queryIt = m->beginQueryAtoms(q);
         queryIt != m->endQueryAtoms(); ++queryIt) {
      TEST_ASSERT((*queryIt)->getIdx() == 1);
      nSeen++;
    }
    TEST_ASSERT(nSeen == 1);
    delete m;
    delete q;
  }

  BOOST_LOG(rdInfoLog) << "test8 done" << endl;
};
开发者ID:connorcoley，项目名称:rdkit，代码行数:20，代码来源:itertest.cpp

示例7: test3

void test3() {
  string smi = "C1COCCNCOCNSCC1";
  unsigned char heteros[] = {2, 5, 7, 9, 10};

  Mol *m = SmilesToMol(smi);
  {
    unsigned int nSeen = 0;
    for (Mol::HeteroatomIterator heteroIt = m->beginHeteros();
         heteroIt != m->endHeteros(); heteroIt++) {
      CHECK_INVARIANT((*heteroIt)->getIdx() == heteros[nSeen], "bad hetero");
      nSeen++;
    }
  }
  {
    unsigned int nSeen = 0;
    for (Mol::HeteroatomIterator heteroIt = m->beginHeteros();
         heteroIt != m->endHeteros(); ++heteroIt) {
      CHECK_INVARIANT((*heteroIt)->getIdx() == heteros[nSeen], "bad hetero");
      nSeen++;
    }
  }
  {
    Mol::HeteroatomIterator heteroIt = m->beginHeteros();
    heteroIt++;
    heteroIt++;
    heteroIt--;
    CHECK_INVARIANT((*heteroIt)->getIdx() == heteros[1], "bad hetero");
    CHECK_INVARIANT((*--heteroIt)->getIdx() == heteros[0], "bad hetero");
    CHECK_INVARIANT((*heteroIt)->getIdx() == heteros[0], "bad hetero");
  }
  BOOST_LOG(rdInfoLog) << "test3 done" << endl;
};
开发者ID:connorcoley，项目名称:rdkit，代码行数:32，代码来源:itertest.cpp

示例8: testIssue263

void testIssue263() {
  string smi = "c1ccccc1C";
#if 1
  Mol *m = SmilesToMol(smi);
  Mol::AtomIterator atomIt;
  unsigned int idx = 0;
  for (atomIt = m->beginAtoms(); atomIt != m->endAtoms(); ++atomIt) {
    TEST_ASSERT((*atomIt)->getIdx() == idx);
    idx++;
  }
  TEST_ASSERT(idx == 7);

  Mol::BondIterator bondIt;
  idx = 0;
  for (bondIt = m->beginBonds(); bondIt != m->endBonds(); ++bondIt) {
    CHECK_INVARIANT((*bondIt)->getIdx() == idx, "bad idx");
    idx++;
  }
  CHECK_INVARIANT(idx == 7, "bad idx");

#endif
  BOOST_LOG(rdInfoLog) << "testIssue263 done" << endl;
}
开发者ID:connorcoley，项目名称:rdkit，代码行数:23，代码来源:itertest.cpp

示例9: printf

AO::AO( Point3f _dir, Mol &m) {
  
  dir=_dir.Normalize();
  
  // orthonormal basis
  Point3f ax,ay,az=dir;
  ax=az^Point3f(1,0,0);
  if (ax.SquaredNorm()<0.1) ax=az^Point3f(0,1,0);
  ax=ax.Normalize();
  ay=(az^ax).Normalize();
  
  // project...
  m.Transform(ax,ay,az);
  
  
  int target=32; // 
  bufx=bufy=target;
  float bufscalex=target/(m.tx1-m.tx0);
  float bufscaley=target/(m.ty1-m.ty0);
  bufscale=(bufscalex<bufscaley)?bufscalex:bufscaley;
                
  m.ScaleTransl(bufscale);
  CubeMapSamp::Transform(ax,ay,az);
  
  printf("Scale=%f\n",bufscale);

  buf.resize(target*target,infty);
  
  for (int i=0; i<m.atom.size()-1; i++) {
    QAtom &a=m.atom[i];
    CheckAtom(a);
    RenderSphere( a.trp[0], a.trp[1], a.trp[2], a.trr );
    PrintBuffer();
  }
  
  
}
开发者ID:tinker-lab，项目名称:proteinvis，代码行数:37，代码来源:AO.cpp

示例10: test4

void test4() {
  string smi = "C1COCCNCOCNSCC1";
  unsigned int heteros1[] = {2, 7};

  Mol *m = SmilesToMol(smi);
  QueryAtom *q = new QueryAtom();
  q->setQuery(makeAtomNumQuery(8));
  {
    unsigned int nSeen = 0;
    for (Mol::QueryAtomIterator queryIt = m->beginQueryAtoms(q);
         queryIt != m->endQueryAtoms(); queryIt++) {
      CHECK_INVARIANT((*queryIt)->getIdx() == heteros1[nSeen], "bad query");
      nSeen++;
    }
  }
  {
    Mol::QueryAtomIterator queryIt = m->beginQueryAtoms(q);
    queryIt++;
    queryIt--;
    CHECK_INVARIANT((*queryIt)->getIdx() == heteros1[0], "bad query");
    CHECK_INVARIANT((*++queryIt)->getIdx() == heteros1[1], "bad query");
    CHECK_INVARIANT((*queryIt)->getIdx() == heteros1[1], "bad query");
  }
  {
    Mol::QueryAtomIterator queryIt = m->beginQueryAtoms(q);
    queryIt++;
    queryIt--;
    Mol::QueryAtomIterator queryIt2 = queryIt;
    CHECK_INVARIANT((*queryIt2)->getIdx() == heteros1[0], "bad query");
    CHECK_INVARIANT((*++queryIt2)->getIdx() == heteros1[1], "bad query");
    CHECK_INVARIANT((*queryIt2)->getIdx() == heteros1[1], "bad query");
  }
  smi = "CC(C)CC(C)CC(C)CC(C)C";
  unsigned int heteros2[] = {1, 4, 7, 10};
  m = SmilesToMol(smi);
  // m->debugMol(cout);
  q->setQuery(makeAtomImplicitValenceQuery(1));
  {
    unsigned int nSeen = 0;
    for (Mol::QueryAtomIterator queryIt = m->beginQueryAtoms(q);
         queryIt != m->endQueryAtoms(); ++queryIt) {
      CHECK_INVARIANT((*queryIt)->getIdx() == heteros2[nSeen], "bad query");
      nSeen++;
    }
  }
  BOOST_LOG(rdInfoLog) << "test4 done" << endl;
};
开发者ID:connorcoley，项目名称:rdkit，代码行数:47，代码来源:itertest.cpp

示例11: test2

void test2() {
  string smi = "C1COC1";
  Mol *m = SmilesToMol(smi);
  Mol::BondIterator bondIt;

  unsigned int idx = 0;
  for (bondIt = m->beginBonds(); bondIt != m->endBonds(); bondIt++) {
    CHECK_INVARIANT((*bondIt)->getIdx() == idx, "bad idx");
    idx++;
  }
  bondIt = m->beginBonds();
  Mol::BondIterator bondIt2 = m->beginBonds();
  CHECK_INVARIANT(bondIt == bondIt2, "iterators don't compare equal");

  bondIt++;
  CHECK_INVARIANT((*bondIt)->getIdx() == 1, "bad idx");
  bondIt++;
  bondIt++;
  bondIt--;
  CHECK_INVARIANT((*bondIt)->getIdx() == 2, "bad idx");

  CHECK_INVARIANT(bondIt != bondIt2, "iterators don't compare different");

  bondIt--;
  --bondIt;
  CHECK_INVARIANT((*bondIt)->getIdx() == 0, "bad idx");
  CHECK_INVARIANT(bondIt == bondIt2, "iterator inequality failed");

  bondIt++;
  ++bondIt;
  CHECK_INVARIANT((*bondIt)->getIdx() == 2, "bad idx");

  // past the end stuff
  bondIt2 = m->endBonds();
  bondIt = m->beginBonds();
  bondIt--;

  BOOST_LOG(rdInfoLog) << "test2 done" << endl;
};
开发者ID:connorcoley，项目名称:rdkit，代码行数:39，代码来源:itertest.cpp

示例12: InitQuteMol

int InitQuteMol(const char * filename)
{
  
  CubeMapSamp::SetSize(CSIZE);
  OctaMapSamp::SetSize(CSIZE);

  if (filename==NULL) filename="porin.pdb";
   
  mol.ReadPdb(filename);
  cgSettings.SetDefaults();
  // initGl gets called from the GL canvas on startup.  It's not 
  // legal to call it before that time because the OpenGL context
  // does not exist yet.
    
  /*if (!initGl()) {
    printf("failed to initialize! :(\n");
    return 0;
  }*/

  //FillRandomTexture();
  //mol.DuplicateTexels(texture, TSIZE);
  //ReloadTexture(texture, bilinear);
  return 1;
}
开发者ID:alaindomissy，项目名称:nanoengineer，代码行数:24，代码来源:Common.cpp

示例13: test1

void test1() {
  string smi = "CCOC";
  Mol *m = SmilesToMol(smi);
  Mol::AtomIterator atIt;

  unsigned int idx = 0;
  for (atIt = m->beginAtoms(); atIt != m->endAtoms(); atIt++) {
    CHECK_INVARIANT((*atIt)->getIdx() == idx, "bad idx");
    idx++;
  }
  atIt = m->beginAtoms();
  CHECK_INVARIANT((*(atIt + 2))->getIdx() == 2, "bad idx");

  atIt = m->beginAtoms();
  Mol::AtomIterator atIt2 = m->beginAtoms();
  CHECK_INVARIANT(atIt == atIt2, "iterators don't compare equal");

  atIt++;
  CHECK_INVARIANT((*atIt)->getIdx() == 1, "bad idx");
  atIt += 2;
  CHECK_INVARIANT((*atIt)->getIdx() == 3, "bad idx");
  atIt -= 1;
  CHECK_INVARIANT((*atIt)->getIdx() == 2, "bad idx");

  CHECK_INVARIANT(atIt != atIt2, "iterators don't compare different");
  CHECK_INVARIANT(atIt2 < atIt, "iterator inequality failed");
  CHECK_INVARIANT(atIt2 <= atIt, "iterator inequality failed");
  CHECK_INVARIANT(atIt > atIt2, "iterator inequality failed");
  CHECK_INVARIANT(atIt >= atIt2, "iterator inequality failed");

  atIt--;
  --atIt;
  CHECK_INVARIANT((*atIt)->getIdx() == 0, "bad idx");
  CHECK_INVARIANT(atIt == atIt2, "iterator inequality failed");

  atIt++;
  ++atIt;
  CHECK_INVARIANT((*atIt)->getIdx() == 2, "bad idx");

  atIt = m->beginAtoms();
  atIt = atIt + 2;
  atIt = atIt - 2;
  CHECK_INVARIANT((*atIt)->getIdx() == 0, "bad idx");

  atIt2 = m->beginAtoms();
  atIt2 += 2;
  CHECK_INVARIANT(atIt2 - atIt == 2, "subtraction failed");
  CHECK_INVARIANT(atIt - atIt2 == -2, "subtraction failed");

  // past the end stuff
  atIt2 = m->endAtoms();

  atIt = m->beginAtoms() + 10;
  CHECK_INVARIANT(atIt >= atIt2, "past-the-end failed");

  // this is whack
  atIt = m->beginAtoms();
  atIt -= 10;
  CHECK_INVARIANT(atIt >= atIt2, "past-the-end failed");

  BOOST_LOG(rdInfoLog) << "test1 done" << endl;
};
开发者ID:connorcoley，项目名称:rdkit，代码行数:62，代码来源:itertest.cpp

示例14: wxConsumeTrackBallEvent

void TestGLCanvas::OnKeyDown( wxKeyEvent& event ){
  wxConsumeTrackBallEvent(event,true,track);
#ifdef __DARWIN__
	wxString path = wxStandardPaths::Get().GetResourcesDir() + "/presets/new.preset";
#else
	wxString path =  "presets\\new.preset";
#endif
  if (event.GetKeyCode() == WXK_F7 ) {
    cgSettings.Save(path.c_str());
  }

  if (event.GetKeyCode() == WXK_F6 ) {
    if (cgSettings.Load(path.c_str())) {
      MyTab::UpdateAll();
      
      cgSettings.ResetHalo();
      cgSettings.UpdateShaders();
      SceneChanged();
    }

  }

  if (event.GetKeyCode() == WXK_F5 ) {
    mol.PrepareAOSingleView();
    SceneChanged();
  }

  if (event.GetKeyCode() == WXK_F2 ) {
    static int status=0;
    status=(status+1) % 5;
    draw_balls = (status==0) || (status==1)  || (status==2) ; 
    draw_sticks = (status==0) || (status==1) || (status==3) || (status==4) ; 
    draw_wireframe_balls= (status==1)  ;
    draw_wireframe_sticks= (status==1)  || (status==3) ;
    
    SceneChanged();
  }
  
  if (event.GetKeyCode() == WXK_F1 ) {
    wxString text; 
    if (!mol.IsReady() ) text=wxT("(no molecule)");
    else {

      text=wxString( mol.GetMolName(), wxConvUTF8 ).BeforeLast('.') + 
           wxT("\n (file: \"")+wxString( mol.filename, wxConvUTF8 ) +wxT("\")\n\n");
      
      text=text+wxString::Format(wxT("%d atoms\n"),mol.atom.size());
      
      if (mol.sticks) {
        text=text+wxString::Format(wxT("%d bonds\n"),mol.bond.size());
      }
      
           
      text=text+wxString::Format(
        _T("\nUsing:\n Texture size = %dx%d\n Patch size=%dx%d"), 
        moltextureCanvas.GetHardRes(),
        moltextureCanvas.GetHardRes(),
        CSIZE,CSIZE
      );

      
    }       
    wxMessageBox(text, _T("QuteMol - file info"), wxOK | wxICON_INFORMATION, this);
  }

  if (event.GetKeyCode() == WXK_F6 ) {
    use_accurate_halo=!use_accurate_halo;
    SceneChanged();
  }
  
  // temp, should e set auto depending on dist
  if (event.GetKeyCode() == WXK_F2 ) {

    cgSettings.P_capping=!cgSettings.P_capping;
    cgSettings.UpdateShaders();
    SceneChanged();
  }
}
开发者ID:zulman，项目名称:qutemol，代码行数:78，代码来源:main.cpp

示例15: test4

void test4() {
  BOOST_LOG(rdErrorLog) << "---------------------- Test4" << std::endl;
  Mol m;

  Atom *a = new Atom(6);
  // we copy in addAtom, so this is safe
  m.addAtom(a);
  m.addAtom(a);
  m.addAtom(a);
  m.addAtom(a);
  m.addAtom(a);
  m.addAtom(a);
  m.addAtom(a);
  delete a;
  m.addBond(0, 1, Bond::SINGLE);
  m.addBond(1, 2, Bond::DOUBLE);
  m.addBond(2, 3, Bond::SINGLE);
  m.addBond(3, 4, Bond::DOUBLE);
  m.addBond(4, 5, Bond::SINGLE);
  m.addBond(5, 0, Bond::DOUBLE);
  m.addBond(5, 6, Bond::SINGLE);
  MolOps::sanitizeMol(m);

  ATOM_NULL_QUERY *aeq = makeAtomNullQuery();
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  BOOST_LOG(rdErrorLog) << "Done!" << std::endl;
}
开发者ID:abradle，项目名称:rdkit，代码行数:32，代码来源:querytest.cpp


注：本文中的Mol类示例由纯净天空整理自Github/MSDocs等开源代码及文档管理平台，相关代码片段筛选自各路编程大神贡献的开源项目，源码版权归原作者所有，传播和使用请参考对应项目的License；未经允许，请勿转载。