Improved examples.

2 files changed, 26 insertions, 12 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__);
diff --git a/src/tests/tng_io_read_pos_util.c b/src/tests/tng_io_read_pos_util.c
index e7b00d3..22e75d5 100644
--- a/src/tests/tng_io_read_pos_util.c
+++ b/src/tests/tng_io_read_pos_util.c
@@ -73,8 +73,11 @@ int main(int argc, char **argv)
         last_frame = tot_n_frames - 1;
     }
 
+
+    n_frames = last_frame - first_frame + 1;
+
     if(tng_util_box_shape_read(traj, &box_shape, &stride_length) ==
-        TNG_SUCCESS)
+       TNG_SUCCESS)
     {
         printf("Simulation box shape: ");
         for(i=0; i < 9; i++)
@@ -88,9 +91,6 @@ int main(int argc, char **argv)
         printf("Simulation box shape not set in the file (or could not be read)\n");
     }
 
-    n_frames = last_frame - first_frame + 1;
-
-
     // Get the positions of all particles in the requested frame range.
     // The positions are stored in the positions array.
     // N.B. No proper error checks.
@@ -123,6 +123,10 @@ int main(int argc, char **argv)
     {
         free(positions);
     }
+    if(box_shape)
+    {
+        free(box_shape);
+    }
     tng_util_trajectory_close(&traj);
 
     return(0);