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C++ Topology::Setup_NoResInfo方法代码示例

本文整理汇总了C++中Topology::Setup_NoResInfo方法的典型用法代码示例。如果您正苦于以下问题:C++ Topology::Setup_NoResInfo方法的具体用法?C++ Topology::Setup_NoResInfo怎么用?C++ Topology::Setup_NoResInfo使用的例子?那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在Topology的用法示例。


在下文中一共展示了Topology::Setup_NoResInfo方法的1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: ReadParm

/** Read file as a Tinker file. */
int Parm_Tinker::ReadParm(FileName const& fname, Topology &parmOut) {
  TinkerFile infile;
  infile.SetTinkerName( fname );
  if (infile.OpenTinker()) return 1;
  mprintf("\tReading Tinker file %s as topology file.\n",infile.Filename().base());
  // Allocate memory for coordinates.
  double* Coords = new double[ infile.TinkerNatom() * 3 ];
  std::vector<int> Bonds;
  std::vector<Atom> Atoms = infile.ReadTinkerAtoms(Coords, Bonds);
  if (Atoms.empty()) return 1;
  // Use up to first 3 chars of title as residue name.
  std::string resname;
  for (std::string::const_iterator c = infile.TinkerTitle().begin();
                                   c != infile.TinkerTitle().end(); ++c)
    resname += *c;
  if (resname.size() > 3) resname.resize(3);
  Residue tinker_res( resname, 0, ' ', ' ' );
  // Put atoms into topology
  const double* XYZ = Coords;
  for (std::vector<Atom>::const_iterator atom = Atoms.begin();
                                         atom != Atoms.end();
                                       ++atom, XYZ += 3)
    parmOut.AddTopAtom( *atom, tinker_res, XYZ );
  delete[] Coords;
  // Add bond information
  for (std::vector<int>::const_iterator bond = Bonds.begin();
                                        bond != Bonds.end(); bond += 2)
    parmOut.AddBond( *bond, *(bond+1) );
  // Try to set up residue info based on bonds.
  if (parmOut.Setup_NoResInfo()) return 1;
  // Set topology box info.
  parmOut.SetParmBox( infile.TinkerBox() );
  parmOut.SetParmName( infile.TinkerTitle(), infile.Filename() );
  mprintf("\tTinker file contains %i atoms, %i residues,\n", parmOut.Natom(),parmOut.Nres());
  //mprintf("    %i bonds to H, %i other bonds.\n", parmOut.NbondsWithH,parmOut.NbondsWithoutH);

  infile.CloseFile();

  return 0;
}
开发者ID:jonathandgough,项目名称:cpptraj,代码行数:41,代码来源:Parm_Tinker.cpp


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