message: Added ignore_label for nonterminal timesteps
diff: @@ -853,7 +853,8 @@ class RNNMolGridDataLayer : public BaseMolGridDataLayer<Dtype, RNNGridMaker> {
  if (this->rmsds.size() < nexamples)
  this->rmsds.resize(nexamples);
  - //this need to be TxN, so we end up having to write a column at a time
  + //this need to be TxN, so we end up having to write a column at a time,
  + //sadly
  for (size_t cube_id = 0; cube_id < ncubes; ++cube_id) {
  unsigned idx = cube_id * batch_size + batch_idx;
  //TODO: generalize
  @@ -861,7 +862,10 @@ class RNNMolGridDataLayer : public BaseMolGridDataLayer<Dtype, RNNGridMaker> {
  seqcont[idx] = 0;
  else
  seqcont[idx] = 1;
  + if (cube_id == ncubes-1)
  this->labels[idx] = pose;
  + else
  + this->labels[idx] = -1;
  this->affinities[idx] = affinity;
  this->rmsds[idx] = rmsd;
  }
  