void CrfSaver::saveReaction (Reaction &reaction)
{
_writeReactionInfo(reaction);
int i;
_atom_stereo_flags = 0;
_bond_rc_flags = 0;
_aam = 0;
for (i = reaction.reactantBegin(); i < reaction.reactantEnd(); i = reaction.reactantNext(i))
{
_atom_stereo_flags = reaction.getInversionArray(i).ptr();
_bond_rc_flags = reaction.getReactingCenterArray(i).ptr();
_aam = reaction.getAAMArray(i).ptr();
_writeMolecule(reaction.getMolecule(i));
}
for (i = reaction.productBegin(); i < reaction.productEnd(); i = reaction.productNext(i))
{
_atom_stereo_flags = reaction.getInversionArray(i).ptr();
_bond_rc_flags = reaction.getReactingCenterArray(i).ptr();
_aam = reaction.getAAMArray(i).ptr();
_writeMolecule(reaction.getMolecule(i));
}
if (_encoder.get() != 0)
_encoder->finish();
}
void CrfSaver::_writeReactionMolecule (Reaction &reaction, int i)
{
_atom_stereo_flags = reaction.getInversionArray(i).ptr();
_bond_rc_flags = reaction.getReactingCenterArray(i).ptr();
_aam = reaction.getAAMArray(i).ptr();
_writeMolecule(reaction.getMolecule(i));
}
void CrfLoader::_loadReactionMolecule (Reaction &reaction, int index, bool have_aam)
{
_bond_rc_flags = &reaction.getReactingCenterArray(index);
_atom_stereo_flags = &reaction.getInversionArray(index);
if (have_aam)
_aam = &reaction.getAAMArray(index);
_loadMolecule(reaction.getMolecule(index));
}