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();
}
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();
}