diff options
| -rw-r--r-- | src/tests/tng_io_testing.c | 20 |
1 files changed, 16 insertions, 4 deletions
diff --git a/src/tests/tng_io_testing.c b/src/tests/tng_io_testing.c index e5e93ff..59ee6ec 100644 --- a/src/tests/tng_io_testing.c +++ b/src/tests/tng_io_testing.c @@ -165,7 +165,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj) { nr = i * 3; /* Somewhat random coordinates (between 0 and 100), - * but not specifying a random seed */ + * but not specifying a random seed */ molpos[nr] = 100.0 * rand() / (RAND_MAX + 1.0); molpos[nr+1] = 100.0 * rand() / (RAND_MAX + 1.0); molpos[nr+2] = 100.0 * rand() / (RAND_MAX + 1.0); @@ -206,6 +206,8 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj) return(TNG_CRITICAL); } + /* Setup particle mapping. Use 4 different mapping blocks with arbitrary + * mappings. */ for(k=0; k<150; k++) { mapping[k]=k; @@ -254,7 +256,8 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj) free(data); return(TNG_CRITICAL); } - + + /* Add the positions in a data block */ if(tng_particle_data_block_add(traj, TNG_TRAJ_POSITIONS, "POSITIONS", TNG_FLOAT_DATA, @@ -269,6 +272,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj) free(data); return(TNG_CRITICAL); } + /* Write the frame set */ if(tng_frame_set_write(traj, TNG_SKIP_HASH) != TNG_SUCCESS) { printf("Error writing frame set. %s: %d\n", __FILE__, __LINE__); @@ -280,6 +284,9 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj) /* Write one more frame set one frame at a time */ cnt = 0; + /* Setup an empty data array - this will be written to the frame set + * (since the block size needs to be correct in the file. After that it + * is filled with data. */ for(j = 0; j < n_frames_per_frame_set; j++) { for(k = 0; k < tot_n_mols; k++) @@ -295,6 +302,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj) data[cnt++] = 0; } } + /* Make a new frame set */ if(tng_frame_set_new(traj, i * n_frames_per_frame_set, n_frames_per_frame_set) != TNG_SUCCESS) { @@ -311,6 +319,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj) { mapping[k]=k; } + /* Just use two particle mapping blocks in this frame set */ if(tng_particle_mapping_add(traj, 0, 300, mapping) != TNG_SUCCESS) { printf("Error creating particle mapping. %s: %d\n", @@ -332,6 +341,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj) return(TNG_CRITICAL); } + /* Add the data block to the current frame set */ if(tng_particle_data_block_add(traj, TNG_TRAJ_POSITIONS, "POSITIONS", TNG_FLOAT_DATA, @@ -346,7 +356,8 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj) free(data); return(TNG_CRITICAL); } - + + /* Write the frame set to disk */ if(tng_frame_set_write(traj, TNG_SKIP_HASH) != TNG_SUCCESS) { printf("Error writing frame set. %s: %d\n", __FILE__, __LINE__); @@ -354,7 +365,8 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj) free(data); return(TNG_CRITICAL); } - + + /* Write particle data to disk - one frame at a time */ for(i = 0; i < n_frames_per_frame_set; i++) { for(j = 0; j < 2; j++) |