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-rw-r--r--src/tests/tng_io_testing.c82
1 files changed, 40 insertions, 42 deletions
diff --git a/src/tests/tng_io_testing.c b/src/tests/tng_io_testing.c
index 314df5a..ff41024 100644
--- a/src/tests/tng_io_testing.c
+++ b/src/tests/tng_io_testing.c
@@ -136,21 +136,21 @@ static tng_function_status tng_test_read_and_write_file
return(stat);
}
-static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
+static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t *traj)
{
int i, j, k, nr, cnt;
float *data, *molpos, *charges;
int64_t mapping[300], n_particles, n_frames_per_frame_set, tot_n_mols;
- int64_t frame_nr;
+// int64_t frame_nr;
double box_shape[9];
char atom_type[16], annotation[128];
tng_function_status stat = TNG_SUCCESS;
- tng_medium_stride_length_set(traj, 10);
- tng_long_stride_length_set(traj, 100);
+ tng_medium_stride_length_set(*traj, 10);
+ tng_long_stride_length_set(*traj, 100);
/* Create molecules */
- if(tng_test_setup_molecules(traj) == TNG_CRITICAL)
+ if(tng_test_setup_molecules(*traj) == TNG_CRITICAL)
{
return(TNG_CRITICAL);
}
@@ -161,21 +161,21 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
box_shape[0] = 150.0;
box_shape[4] = 145.5;
box_shape[8] = 155.5;
- if(tng_data_block_add(traj, TNG_TRAJ_BOX_SHAPE, "BOX SHAPE", TNG_DOUBLE_DATA,
+ if(tng_data_block_add(*traj, TNG_TRAJ_BOX_SHAPE, "BOX SHAPE", TNG_DOUBLE_DATA,
TNG_NON_TRAJECTORY_BLOCK, 1, 9, 1, TNG_UNCOMPRESSED,
box_shape) == TNG_CRITICAL)
{
- tng_trajectory_destroy(&traj);
+ tng_trajectory_destroy(traj);
printf("Cannot write trajectory box shape.\n");
exit(1);
}
/* Set partial charges (treat the water as TIP3P. */
- tng_num_particles_get(traj, &n_particles);
+ tng_num_particles_get(*traj, &n_particles);
charges = malloc(sizeof(float) * n_particles);
for(i = 0; i < n_particles; i++)
{
- stat = tng_atom_type_of_particle_nr_get(traj, i, atom_type,
+ stat = tng_atom_type_of_particle_nr_get(*traj, i, atom_type,
sizeof(atom_type));
if(stat == TNG_CRITICAL)
{
@@ -197,7 +197,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
return(TNG_CRITICAL);
}
- stat = tng_particle_data_block_add(traj, TNG_TRAJ_PARTIAL_CHARGES, "PARTIAL CHARGES",
+ stat = tng_particle_data_block_add(*traj, TNG_TRAJ_PARTIAL_CHARGES, "PARTIAL CHARGES",
TNG_FLOAT_DATA, TNG_NON_TRAJECTORY_BLOCK,
1, 1, 1, 0, n_particles,
TNG_UNCOMPRESSED, charges);
@@ -212,7 +212,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
/* Generate a custom annotation data block */
strcpy(annotation, "This trajectory was generated from tng_io_testing. "
"It is not a real MD trajectory.");
- if(tng_data_block_add(traj, 10100, "DETAILS", TNG_CHAR_DATA,
+ if(tng_data_block_add(*traj, 10100, "DETAILS", TNG_CHAR_DATA,
TNG_NON_TRAJECTORY_BLOCK, 1, 1, 1, TNG_UNCOMPRESSED,
annotation) != TNG_SUCCESS)
{
@@ -221,13 +221,13 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
}
/* Write file headers (includes non trajectory data blocks */
- if(tng_file_headers_write(traj, TNG_SKIP_HASH) == TNG_CRITICAL)
+ if(tng_file_headers_write(*traj, TNG_SKIP_HASH) == TNG_CRITICAL)
{
printf("Cannot write file headers.\n");
}
- tng_num_frames_per_frame_set_get(traj, &n_frames_per_frame_set);
+ tng_num_frames_per_frame_set_get(*traj, &n_frames_per_frame_set);
data = malloc(sizeof(float) * n_particles *
n_frames_per_frame_set * 3);
@@ -237,7 +237,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
return(TNG_CRITICAL);
}
- tng_num_molecules_get(traj, &tot_n_mols);
+ tng_num_molecules_get(*traj, &tot_n_mols);
molpos = malloc(sizeof(float) * tot_n_mols * 3);
/* Set initial coordinates */
@@ -276,7 +276,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
data[cnt++] = molpos[nr + 2] - 1;
}
}
- if(tng_frame_set_new(traj, i * n_frames_per_frame_set,
+ if(tng_frame_set_new(*traj, i * n_frames_per_frame_set,
n_frames_per_frame_set) != TNG_SUCCESS)
{
printf("Error creating frame set %d. %s: %d\n",
@@ -292,7 +292,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
{
mapping[k]=k;
}
- if(tng_particle_mapping_add(traj, 0, 150, mapping) != TNG_SUCCESS)
+ if(tng_particle_mapping_add(*traj, 0, 150, mapping) != TNG_SUCCESS)
{
printf("Error creating particle mapping. %s: %d\n",
__FILE__, __LINE__);
@@ -304,7 +304,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
{
mapping[k]=599-k;
}
- if(tng_particle_mapping_add(traj, 150, 150, mapping) != TNG_SUCCESS)
+ if(tng_particle_mapping_add(*traj, 150, 150, mapping) != TNG_SUCCESS)
{
printf("Error creating particle mapping. %s: %d\n",
__FILE__, __LINE__);
@@ -316,7 +316,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
{
mapping[k]=k+150;
}
- if(tng_particle_mapping_add(traj, 300, 150, mapping) != TNG_SUCCESS)
+ if(tng_particle_mapping_add(*traj, 300, 150, mapping) != TNG_SUCCESS)
{
printf("Error creating particle mapping. %s: %d\n",
__FILE__, __LINE__);
@@ -328,7 +328,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
{
mapping[k]=449-k;
}
- if(tng_particle_mapping_add(traj, 450, 150, mapping) != TNG_SUCCESS)
+ if(tng_particle_mapping_add(*traj, 450, 150, mapping) != TNG_SUCCESS)
{
printf("Error creating particle mapping. %s: %d\n",
__FILE__, __LINE__);
@@ -338,7 +338,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
}
/* Add the positions in a data block */
- if(tng_particle_data_block_add(traj, TNG_TRAJ_POSITIONS,
+ if(tng_particle_data_block_add(*traj, TNG_TRAJ_POSITIONS,
"POSITIONS",
TNG_FLOAT_DATA,
TNG_TRAJECTORY_BLOCK,
@@ -354,7 +354,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
return(TNG_CRITICAL);
}
/* Write the frame set */
- if(tng_frame_set_write(traj, TNG_SKIP_HASH) != TNG_SUCCESS)
+ if(tng_frame_set_write(*traj, TNG_SKIP_HASH) != TNG_SUCCESS)
{
printf("Error writing frame set. %s: %d\n", __FILE__, __LINE__);
free(molpos);
@@ -368,7 +368,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
/* Make a new frame set - if always using the same mapping blocks
* it is not necessary to explicitly add a new frame set - it will
* be added automatically when adding data for a frame */
- if(tng_frame_set_new(traj, i * n_frames_per_frame_set,
+/* if(tng_frame_set_new(*traj, i * n_frames_per_frame_set,
n_frames_per_frame_set) != TNG_SUCCESS)
{
printf("Error creating frame set %d. %s: %d\n",
@@ -384,8 +384,8 @@ 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)
+ *//* 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",
__FILE__, __LINE__);
@@ -397,7 +397,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
{
mapping[k]=599-k;
}
- if(tng_particle_mapping_add(traj, 300, 300, mapping) != TNG_SUCCESS)
+ if(tng_particle_mapping_add(*traj, 300, 300, mapping) != TNG_SUCCESS)
{
printf("Error creating particle mapping. %s: %d\n",
__FILE__, __LINE__);
@@ -406,8 +406,8 @@ 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,
+ *//* Add the data block to the current frame set *//*
+ if(tng_particle_data_block_add(*traj, TNG_TRAJ_POSITIONS,
"POSITIONS",
TNG_FLOAT_DATA,
TNG_TRAJECTORY_BLOCK,
@@ -422,8 +422,8 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
return(TNG_CRITICAL);
}
- /* Write the frame set to disk */
- if(tng_frame_set_write(traj, TNG_SKIP_HASH) != TNG_SUCCESS)
+ *//* 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__);
free(molpos);
@@ -431,7 +431,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
return(TNG_CRITICAL);
}
- /* Write particle data to disk - one frame at a time */
+ *//* Write particle data to disk - one frame at a time *//*
for(i = 0; i < n_frames_per_frame_set * 2; i++)
{
for(j = 0; j < 2; j++)
@@ -440,7 +440,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
for(k = 0; k < tot_n_mols/2; k++)
{
nr = k * 3;
- /* Move -1 to 1 */
+ *//* Move -1 to 1 *//*
molpos[nr] += 2 * (rand() / (RAND_MAX + 1.0)) - 1;
molpos[nr+1] += 2 * (rand() / (RAND_MAX + 1.0)) - 1;
molpos[nr+2] += 2 * (rand() / (RAND_MAX + 1.0)) - 1;
@@ -455,7 +455,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
data[cnt++] = molpos[nr + 1] - 1;
data[cnt++] = molpos[nr + 2] - 1;
}
- if(tng_frame_particle_data_write(traj, frame_nr + i,
+ if(tng_frame_particle_data_write(*traj, frame_nr + i,
TNG_TRAJ_POSITIONS, j * 300, 300,
data, TNG_SKIP_HASH) != TNG_SUCCESS)
{
@@ -466,25 +466,23 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj)
}
}
}
-
+*/
free(molpos);
free(data);
+ tng_trajectory_destroy(traj);
+ tng_trajectory_init(traj);
#ifdef TNG_EXAMPLE_FILES_DIR
- tng_input_file_set(traj, TNG_EXAMPLE_FILES_DIR "tng_test.tng");
+ tng_input_file_set(*traj, TNG_EXAMPLE_FILES_DIR "tng_test.tng");
#else
- tng_input_file_set(traj, "/tmp/tng_test.tng");
+ tng_input_file_set(*traj, "/tmp/tng_test.tng");
#endif
- stat = tng_file_headers_read(traj, TNG_SKIP_HASH);
+ stat = tng_file_headers_read(*traj, TNG_SKIP_HASH);
while(stat == TNG_SUCCESS)
{
- stat = tng_frame_set_read_next(traj, TNG_SKIP_HASH);
- if(stat == TNG_CRITICAL)
- {
- return(stat);
- }
+ stat = tng_frame_set_read_next(*traj, TNG_SKIP_HASH);
}
return(stat);
@@ -639,7 +637,7 @@ int main()
tng_output_file_set(traj, "/tmp/tng_test.tng");
#endif
- if(tng_test_write_and_read_traj(traj) == TNG_CRITICAL)
+ if(tng_test_write_and_read_traj(&traj) == TNG_CRITICAL)
{
printf("Test Write and read file:\t\t\tFailed. %s: %d\n",
__FILE__, __LINE__);
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