check for malformed MDTrajTraj

GrossfieldLab · Mar 29, 2024 · a84a601 · a84a601
1 parent 74e6e8c
commit a84a601
Showing 1 changed file with 9 additions and 4 deletions.
diff --git a/src/mdtrajtraj.cpp b/src/mdtrajtraj.cpp
@@ -48,11 +48,16 @@ namespace loos {
  periodic = false;
  }
 
- coords_dataset = file.openDataSet("coordinates");
- coords_dataspace = coords_dataset.getSpace();
- coords_datatype = coords_dataset.getDataType();
  hsize_t coords_dims[3];
- int coords_ndims = coords_dataspace.getSimpleExtentDims(coords_dims, NULL);
+ int coords_ndims;
+ if (H5Lexists(file.getId(), "coordinates", H5P_DEFAULT)) {
+ coords_dataset = file.openDataSet("coordinates");
+ coords_dataspace = coords_dataset.getSpace();
+ coords_datatype = coords_dataset.getDataType();
+ coords_ndims = coords_dataspace.getSimpleExtentDims(coords_dims, NULL);
+ } else{
+ throw(FileError(_filename, "No coordinates dataset found in HDF5"));
+ }
 
  if (periodic) {
  if (coords_dims[0] != box_dims[0]) {