message: messing with groups
diff: @@ -352,7 +352,7 @@ static ExampleProviderSettings settings_from_param(const MolGridDataParameter& p
  ret.stratify_max = param.stratify_affinity_max();
  ret.stratify_step = param.stratify_affinity_step();
  ret.max_group_size = param.maxgroupsize();
  - ret.group_batch_size = param.maxchunksize();
  + ret.group_batch_size = param.batch_size();
  ret.cache_structs = param.cache_structs();
  ret.add_hydrogens = param.addh();
  ret.duplicate_first = false; // at least for now we do any duplication ourselves
  @@ -837,19 +837,6 @@ void MolGridDataLayer<Dtype>::forward(const vector<Blob<Dtype>*>& bottom, const
  int step = idx / batch_size;
  int offset = ((batch_size * step) + batch_idx) * example_size;
  - //if label == -1 then this is a padding example for grouped data; just
  - //memset data to 0
  - if (ex.labels[0] == -1) {
  - unsigned gsize = (numReceptorTypes + numLigandTypes) * dim *
  - dim * dim;
  - if (gpu) {
  - CUDA_CHECK(cudaMemset(top_data+offset, 0, gsize * sizeof(Dtype)));
  - }
  - else
  - memset(top_data+offset, 0, gsize*sizeof(Dtype));
  - }
  -
  - else {
  if(!duplicate) {
  updateLabels(ex.labels, hasaffinity, hasrmsd);
  set_grid_ex(top_data+offset, ex, batch_info[batch_idx], numposes > 1 ? -1 : 0, peturb, gpu);
  @@ -863,8 +850,6 @@ void MolGridDataLayer<Dtype>::forward(const vector<Blob<Dtype>*>& bottom, const
  perturbations.push_back(peturb);
  }
  }
  - //NOTE: batch_transform contains transformation of last pose only - don't use unless numposes == 1
  - }
  }
  