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#include <inttypes.h>
#include <stdlib.h>
#include <string.h>
#include "trg_io.h"
static trg_function_status trg_setup_test_molecules(struct trg_trajectory *traj)
{
struct trg_molecule *molecule;
struct trg_chain *chain;
struct trg_residue *residue;
struct trg_atom *atom;
uint64_t cnt;
// int i;
trg_add_molecule(traj, "water", &molecule);
trg_add_chain_to_molecule(traj, molecule, "W", &chain);
trg_add_residue_to_chain(traj, chain, "WAT", &residue);
if(trg_add_atom_to_residue(traj, residue, "O", "O", &atom) == TRG_CRITICAL)
{
return(TRG_CRITICAL);
}
if(trg_add_atom_to_residue(traj, residue, "HO1", "H", &atom) == TRG_CRITICAL)
{
return(TRG_CRITICAL);
}
if(trg_add_atom_to_residue(traj, residue, "HO2", "H", &atom) == TRG_CRITICAL)
{
return(TRG_CRITICAL);
}
trg_set_molecule_cnt(traj, molecule, 200);
trg_get_molecule_cnt(traj, molecule, &cnt);
printf("Created %"PRId64" %s molecules.\n", cnt, molecule->name);
// traj->molecule_cnt_list[traj->n_molecules-1] = 5;
// trg_set_molecule_name(traj, &traj->molecules[1], "ligand");
// trg_set_molecule_name(traj, &traj->molecules[2], "water");
// trg_set_molecule_name(traj, &traj->molecules[3], "dummy");
// traj->molecules[0].id = 0;
// traj->molecules[1].id = 1;
// traj->molecules[2].id = 2;
// traj->molecules[3].id = 3;
// if(trg_add_atom_to_molecule(traj, &traj->molecules[0], "atom1", "type1") == TRG_CRITICAL)
// {
// return(TRG_CRITICAL);
// }
// if(trg_add_atom_to_molecule(traj, &traj->molecules[0], "atom2", "type1") == TRG_CRITICAL)
// {
// return(TRG_CRITICAL);
// }
// if(trg_add_atom_to_molecule(traj, &traj->molecules[0], "atom3", "type1") == TRG_CRITICAL)
// {
// return(TRG_CRITICAL);
// }
// if(trg_add_atom_to_molecule(traj, &traj->molecules[0], "atom4", "type2") == TRG_CRITICAL)
// {
// return(TRG_CRITICAL);
// }
// if(trg_add_atom_to_molecule(traj, &traj->molecules[0], "atom5", "type2") == TRG_CRITICAL)
// {
// return(TRG_CRITICAL);
// }
// if(trg_add_atom_to_molecule(traj, &traj->molecules[0], "atom6", "type2") == TRG_CRITICAL)
// {
// return(TRG_CRITICAL);
// }
// if(trg_add_atom_to_molecule(traj, &traj->molecules[0], "atom7", "type3") == TRG_CRITICAL)
// {
// return(TRG_CRITICAL);
// }
// if(trg_add_atom_to_molecule(traj, &traj->molecules[1], "C1", "C") == TRG_CRITICAL)
// {
// return(TRG_CRITICAL);
// }
// if(trg_add_atom_to_molecule(traj, &traj->molecules[1], "O1", "O") == TRG_CRITICAL)
// {
// return(TRG_CRITICAL);
// }
// if(trg_add_atom_to_molecule(traj, &traj->molecules[1], "H11", "H") == TRG_CRITICAL)
// {
// return(TRG_CRITICAL);
// }
// if(trg_add_atom_to_molecule(traj, &traj->molecules[1], "H12", "H") == TRG_CRITICAL)
// {
// return(TRG_CRITICAL);
// }
// if(trg_add_atom_to_molecule(traj, &traj->molecules[1], "H13", "H") == TRG_CRITICAL)
// {
// return(TRG_CRITICAL);
// }
return(TRG_SUCCESS);
}
static trg_function_status trg_test_read_and_write_file
(struct trg_trajectory *traj)
{
trg_function_status stat;
stat = trg_read_file_headers(traj, TRG_KEEP_FILE_OPEN);
if(stat == TRG_CRITICAL)
{
return(stat);
}
stat = trg_write_file_headers(traj, TRG_KEEP_FILE_OPEN);
if(stat == TRG_CRITICAL)
{
return(stat);
}
while(stat != TRG_CRITICAL && traj->input_file_pos < traj->input_file_len &&
traj->current_trajectory_frame_set.next_frame_set_file_pos != -1UL)
{
stat = trg_read_next_frame_set(traj, TRG_KEEP_FILE_OPEN);
if(stat == TRG_CRITICAL)
{
return(stat);
}
stat = trg_write_frame_set(traj, TRG_KEEP_FILE_OPEN);
}
return(stat);
}
static trg_function_status trg_test_write_and_read_traj(struct trg_trajectory *traj)
{
int i, j, k, nr, tot_n_mols, cnt;
float *data, *molpos;
trg_function_status stat;
/* Create molecules */
if(trg_setup_test_molecules(traj) == TRG_CRITICAL)
{
return(TRG_CRITICAL);
}
if(trg_init_block(&traj->non_trajectory_blocks[traj->n_non_trajectory_blocks]) == TRG_CRITICAL)
{
return(TRG_CRITICAL);
}
traj->non_trajectory_blocks[traj->n_non_trajectory_blocks].id = TRG_MOLECULES;
if(trg_set_block_name(traj,
&traj->non_trajectory_blocks[traj->n_non_trajectory_blocks++],
"MOLECULES") == TRG_CRITICAL)
{
return(TRG_CRITICAL);
}
if(trg_write_file_headers(traj, TRG_KEEP_FILE_OPEN) == TRG_CRITICAL)
{
return(TRG_CRITICAL);
}
data = malloc(sizeof(float) * traj->n_particles *
traj->frame_set_n_frames * 3);
if(!data)
{
printf("Cannot allocate memory. %s: %d\n", __FILE__, __LINE__);
return(TRG_CRITICAL);
}
tot_n_mols = 0;
for(i = 0; i < traj->n_molecules; i++)
{
tot_n_mols += traj->molecule_cnt_list[i];
}
molpos = malloc(sizeof(float) * tot_n_mols * 3);
/* Set initial coordinates */
for(i = 0; i < tot_n_mols; i++)
{
nr = i * 3;
/* Somewhat random coordinates (between 0 and 100),
* 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);
}
/* Generate 200 frame sets - each with 100 frames (by default) */
for(i = 0; i < 200; i++)
{
cnt = 0;
for(j = 0; j < traj->frame_set_n_frames; j++)
{
for(k = 0; k < tot_n_mols; k++)
{
nr = k * 3;
/* 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;
data[cnt++] = molpos[nr];
data[cnt++] = molpos[nr + 1];
data[cnt++] = molpos[nr + 2];
data[cnt++] = molpos[nr] + 1;
data[cnt++] = molpos[nr + 1] + 1;
data[cnt++] = molpos[nr + 2] + 1;
data[cnt++] = molpos[nr] - 1;
data[cnt++] = molpos[nr + 1] - 1;
data[cnt++] = molpos[nr + 2] - 1;
}
}
if(trg_new_frame_set(traj, i * traj->frame_set_n_frames,
traj->frame_set_n_frames) != TRG_SUCCESS)
{
printf("Error creating frame set %d. %s: %d\n",
i, __FILE__, __LINE__);
free(molpos);
free(data);
return(TRG_CRITICAL);
}
if(trg_add_particle_data_block(traj, TRG_TRAJ_POSITIONS,
"POSITIONS",
TRG_FLOAT_DATA,
traj->frame_set_n_frames, 3,
1, 0, traj->n_particles,
TRG_UNCOMPRESSED,
data) != TRG_SUCCESS)
{
printf("Error adding data. %s: %d\n", __FILE__, __LINE__);
free(molpos);
free(data);
return(TRG_CRITICAL);
}
if(trg_write_frame_set(traj, TRG_KEEP_FILE_OPEN) != TRG_SUCCESS)
{
printf("Error writing frame set. %s: %d\n", __FILE__, __LINE__);
free(molpos);
free(data);
return(TRG_CRITICAL);
}
}
// trg_add_ids_names_pair(traj, TRG_TRAJ_VELOCITIES, "BOX SHAPE");
// trg_add_ids_names_pair(traj, TRG_TRAJ_POSITIONS, "TRAJECTORY POSITIONS");
// trg_add_ids_names_pair(traj, TRG_TRAJ_VELOCITIES, "TRAJECTORY VELOCITIES");
// trg_add_ids_names_pair(traj, TRG_TRAJ_FORCES, "TRAJECTORY FORCES");
// trg_add_ids_names_pair(traj, 11000, "TEST DATA");
free(molpos);
free(data);
trg_destroy_trajectory(traj);
trg_set_input_file(traj, "/tmp/trg_test.trg");
stat = trg_read_file_headers(traj, TRG_KEEP_FILE_OPEN);
while(stat != TRG_CRITICAL && traj->input_file_pos < traj->input_file_len &&
traj->current_trajectory_frame_set.next_frame_set_file_pos != -1ULL)
{
stat = trg_read_next_frame_set(traj, TRG_KEEP_FILE_OPEN);
if(stat == TRG_CRITICAL)
{
return(stat);
}
}
return(stat);
}
int main()
{
struct trg_trajectory traj;
char time_str[TRG_MAX_DATE_STR_LEN];
if(trg_init_trajectory(&traj) != TRG_SUCCESS)
{
trg_destroy_trajectory(&traj);
printf("Test Init trajectory:\t\t\t\tFailed. %s: %d.\n",
__FILE__, __LINE__);
exit(1);
}
printf("Test Init trajectory:\t\t\t\tSucceeded.\n");
trg_get_time_str(&traj, time_str);
printf("Creation time: %s\n", time_str);
trg_set_input_file(&traj, "trg_example.trg");
trg_set_output_file(&traj, "/tmp/trg_example_test.trg");
// if(trg_test_endianness(&traj) != TRG_SUCCESS)
// {
// printf("Test failed: Endianness. %s: %d\n", __FILE__, __LINE__);
// }
if(trg_test_read_and_write_file(&traj) == TRG_CRITICAL)
{
printf("Test Read and write file:\t\t\tFailed. %s: %d\n",
__FILE__, __LINE__);
}
else
{
printf("Test Read and write file:\t\t\tSucceeded.\n");
}
if(trg_destroy_trajectory(&traj) == TRG_CRITICAL ||
trg_init_trajectory(&traj) == TRG_CRITICAL)
{
printf("Test Destroy and init trajectory:\t\tFailed. %s: %d\n",
__FILE__, __LINE__);
}
else
{
printf("Test Destroy and init trajectory:\t\tSucceeded.\n");
}
trg_set_output_file(&traj, "/tmp/trg_test.trg");
if(trg_test_write_and_read_traj(&traj) == TRG_CRITICAL)
{
printf("Test Write and read file:\t\t\tFailed. %s: %d\n",
__FILE__, __LINE__);
}
else
{
printf("Test Write and read file:\t\t\tSucceeded.\n");
}
if(trg_destroy_trajectory(&traj) == TRG_CRITICAL)
{
printf("Test Destroy trajectory:\t\t\tFailed. %s: %d.\n",
__FILE__, __LINE__);
exit(1);
}
else
{
printf("Test Destroy trajectory:\t\t\tSucceeded.\n");
}
printf("Tests finished\n");
exit(0);
}
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