message: fix bug with peturb
diff: @@ -852,7 +852,7 @@ void MolGridDataLayer<Dtype>::set_grid_ex(Dtype *data, const MolGridDataLayer<Dt
  //set grid values for example
  //cache atom info
  //pose specifies which ligand pose to use (relevant if num_poses > 1)
  - //if it is negative, use them all!
  + //if it is negative, use them all (but with distinct channels
  bool docache = this->layer_param_.molgrid_data_param().cache_structs();
  bool doall = false;
  if(pose < 0) {
  @@ -1182,9 +1182,10 @@ void MolGridDataLayer<Dtype>::forward(const vector<Blob<Dtype>*>& bottom, const
  affinities.push_back(ex.affinity);
  rmsds.push_back(ex.rmsd);
  weights.push_back(ex.affinity_weight);
  - perturbations.push_back(peturb);
  int offset = batch_idx*example_size;
  set_grid_ex(top_data+offset, ex, *root, batch_transform[batch_idx], numposes > 1 ? -1 : 0, peturb, gpu);
  + perturbations.push_back(peturb); //peturb is set by grid_ex
  +
  } else {
  for(unsigned p = 0; p < numposes; p++) {
  labels.push_back(ex.label);
  