C++ (Cpp) Reaction::markStereocenterBonds 예제들

예제 #1

파일: icr_loader.cpp 프로젝트: Lucas-Gluchowski/Indigo

void IcrLoader::loadReaction (Reaction &reaction)
{
   char id[3];

   _scanner.readCharsFix(3, id);

   int version = -1;
   if (strncmp(id, IcrSaver::VERSION2, 3) == 0)
      version = 2;
   else if (strncmp(id, IcrSaver::VERSION1, 3) == 0)
      version = 1;
   else
      throw Error("expected '%s' or '%s', got %.*s. Resave your reaction with new format.", 
         IcrSaver::VERSION1, IcrSaver::VERSION2, 3, id);

   char bits = _scanner.readChar();

   bool have_xyz = ((bits & ICM_XYZ) != 0);
   bool have_bond_dirs = ((bits & ICM_BOND_DIRS) != 0);

   CrfLoader loader(_scanner);

   if (have_xyz)
      loader.xyz_scanner = &_scanner;

   loader.version = version;
   loader.loadReaction(reaction);

   if (have_xyz)
      if (!have_bond_dirs)
         reaction.markStereocenterBonds();
}

예제 #2

파일: icr_loader.cpp 프로젝트: mojca/indigo

void IcrLoader::loadReaction (Reaction &reaction)
{
   char id[3];

   _scanner.readCharsFix(3, id);
   if (strncmp(id, "IR2", 3) != 0)
      throw Error("expected 'IR2', got %.*s. Resave your reaction with new format.", 3, id);

   char bits = _scanner.readChar();

   bool have_xyz = ((bits & ICM_XYZ) != 0);
   bool have_bond_dirs = ((bits & ICM_BOND_DIRS) != 0);

   CrfLoader loader(_scanner);

   if (have_xyz)
      loader.xyz_scanner = &_scanner;

   loader.loadReaction(reaction);

   if (have_xyz)
      if (!have_bond_dirs)
         reaction.markStereocenterBonds();
}