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#include <stdlib.h>
#include <stdio.h>
#include <tng_io.h>
#include <omp.h>
int main(int argc, char **argv)
{
tng_trajectory_t traj, local_traj = 0;
union data_values ***positions = 0; // A 3-dimensional array to be populated
int64_t n_particles, n_values_per_frame, n_frame_sets, n_frames;
tng_data_type data_type;
int i;
int64_t particle = 0;
char atom_name[64], res_name[64];
if(argc <= 1)
{
printf("No file specified\n");
printf("Usage:\n");
printf("tng_io_read_pos <tng_file> [particle number = %"PRId64"]\n",
particle);
exit(1);
}
// A reference must be passed to allocate memory
if(tng_trajectory_init(&traj) != TNG_SUCCESS)
{
tng_trajectory_destroy(&traj);
exit(1);
}
tng_input_file_set(traj, argv[1]);
// Read the file headers
tng_file_headers_read(traj, TNG_USE_HASH);
if(argc >= 3)
{
particle = strtoll(argv[2], 0, 10);
}
tng_num_frame_sets_get(traj, &n_frame_sets);
printf("%"PRId64" frame sets\n", n_frame_sets);
if(tng_atom_name_of_particle_nr_get(traj, particle, atom_name,
sizeof(atom_name)) ==
TNG_SUCCESS &&
tng_residue_name_of_particle_nr_get(traj, particle, res_name,
sizeof(res_name)) ==
TNG_SUCCESS)
{
printf("Particle: %s (%s)\n", atom_name, res_name);
}
else
{
printf("Particle name not found\n");
}
#pragma omp parallel \
private (n_frames, n_particles, n_values_per_frame, \
data_type, positions) \
firstprivate (local_traj)
{
positions = 0;
tng_trajectory_copy(traj, &local_traj);
#pragma omp for
for(i = 0; i < n_frame_sets; i++)
{
if(tng_frame_set_nr_find(local_traj, i) != TNG_SUCCESS)
{
printf("FAILED finding frame set %d!\n", i);
}
if(tng_particle_data_get(local_traj, TNG_TRAJ_POSITIONS, &positions,
&n_frames, &n_particles, &n_values_per_frame,
&data_type) != TNG_SUCCESS)
{
printf("FAILED getting particle data\n");
}
// printf("%"PRId64" %"PRId64" %"PRId64"\n", n_frames, n_particles, n_values_per_frame);
}
// Free memory
if(positions)
{
tng_particle_data_values_free(local_traj, positions, n_frames, n_particles,
n_values_per_frame, data_type);
}
tng_trajectory_destroy(&local_traj);
}
tng_trajectory_destroy(&traj);
return(0);
}
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