Merge pull request #624 from drroe/data_3d_read

Fixes for reading and writing 3D (grid) data sets

src/Command.cpp

@@ -677,6 +677,23 @@ CpptrajState::RetType Command::ExecuteCommand( CpptrajState& State, ArgList cons
         break;
     }
   }
+# ifdef MPI
+  // Check that everyone had same return value from command
+  int iret = (int)ret_val;
+  std::vector<int> rvals(Parallel::World().Size(), 0);
+  Parallel::World().AllGather(&iret, 1, MPI_INT, &rvals[0]);
+  for (std::vector<int>::const_iterator it = rvals.begin(); it != rvals.end(); ++it)
+  {
+    if (*it != rvals.front()) {
+      // This thread had a return value different than thread 0 - notify and
+      // set the overall return value to error.
+      mprinterr("Internal Error: Thread %u command return value %i differs from world master %i\n",
+                it-rvals.begin(), *it, rvals.front());
+      ret_val = CpptrajState::ERR;
+    }
+  }
+  Parallel::World().Barrier();
+# endif
   return ret_val;
 }
 

src/DataIO_OpenDx.cpp

@@ -21,6 +21,7 @@ bool DataIO_OpenDx::ID_DataFormat( CpptrajFile& infile ) {
 int DataIO_OpenDx::ReadData(FileName const& fname, 
                             DataSetList& datasetlist, std::string const& dsname)
 {
+  // TODO append?
   // Add grid data set. Default to float for now.
   DataSet* ds = datasetlist.AddSet( DataSet::GRID_FLT, dsname, "GRID" );
   if (ds==0) return 1;
@@ -148,11 +149,6 @@ int DataIO_OpenDx::LoadGrid(const char* filename, DataSet& ds)
     }
     progress.Update( ndata );
   }
-  // Set dimensions
-  // FIXME: This should be integrated with allocation
-  //grid.SetDim(Dimension::X, Dimension(oxyz[0], dx, nx, "X"));
-  //grid.SetDim(Dimension::Y, Dimension(oxyz[1], dy, ny, "Y"));
-  //grid.SetDim(Dimension::Z, Dimension(oxyz[2], dz, nz, "Z"));
   return 0;
 }