diff options
Diffstat (limited to 'src/tests/md_openmp_util.c')
| -rw-r--r-- | src/tests/md_openmp_util.c | 26 |
1 files changed, 18 insertions, 8 deletions
diff --git a/src/tests/md_openmp_util.c b/src/tests/md_openmp_util.c index 920c35d..6f25e7f 100644 --- a/src/tests/md_openmp_util.c +++ b/src/tests/md_openmp_util.c @@ -186,7 +186,7 @@ int main ( int argc, char *argv[] ) Compute forces and energies, Update positions, velocities, accelerations. */ - printf(" Every %d steps particle positions, velocities and forces are\n", + printf(" Every %d steps box shape, particle positions, velocities and forces are\n", step_save); printf(" saved to a TNG trajectory file.\n"); printf ( "\n" ); @@ -205,15 +205,13 @@ int main ( int argc, char *argv[] ) step_print_index++; step_print = ( step_print_index * step_num ) / step_print_num; - /* The box shape does not change during the trajectory. */ - if(tng_util_box_shape_write(traj, -1, box_shape) != TNG_SUCCESS) + /* Set the output frequency of box shape, positions, velocities and forces */ + if(tng_util_box_shape_write_frequency_set(traj, step_save) != TNG_SUCCESS) { - printf("Error writing box shape. %s: %d\n", + printf("Error setting writing frequency data. %s: %d\n", __FILE__, __LINE__); exit(1); } - - /* Set the output frequency of positions, velocities and forces */ if(tng_util_pos_write_frequency_set(traj, step_save) != TNG_SUCCESS) { printf("Error setting writing frequency data. %s: %d\n", @@ -233,7 +231,13 @@ int main ( int argc, char *argv[] ) exit(1); } - /* Write the first frame of positions, velocities and forces */ + /* Write the first frame of box shape, positions, velocities and forces */ + if(tng_util_box_shape_write(traj, 0, box_shape) != TNG_SUCCESS) + { + printf("Error writing box shape. %s: %d\n", + __FILE__, __LINE__); + exit(1); + } if(tng_util_pos_write(traj, 0, pos) != TNG_SUCCESS) { printf("Error adding data. %s: %d\n", __FILE__, __LINE__); @@ -265,7 +269,13 @@ int main ( int argc, char *argv[] ) } if(step % step_save == 0) { - /* Write positions, velocities and forces */ + /* Write box shape, positions, velocities and forces */ + if(tng_util_box_shape_write(traj, step, box_shape) != TNG_SUCCESS) + { + printf("Error writing box shape. %s: %d\n", + __FILE__, __LINE__); + exit(1); + } if(tng_util_pos_write(traj, step, pos) != TNG_SUCCESS) { printf("Error adding data. %s: %d\n", __FILE__, __LINE__); |