mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-06-02 03:15:40 +02:00
148 lines
3.5 KiB
C
148 lines
3.5 KiB
C
#include "trexio.h"
|
|
#include <assert.h>
|
|
#include <stdio.h>
|
|
#include <stdlib.h>
|
|
|
|
static int test_write_dset (const char* file_name, const back_end_t backend) {
|
|
|
|
/* Try to write a dataset with numerical (int) values into the TREXIO file */
|
|
|
|
trexio_t* file = NULL;
|
|
trexio_exit_code rc;
|
|
|
|
// parameters to be written
|
|
int num = 12;
|
|
int nucl_index[12] = {0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11};
|
|
int state_id = 2;
|
|
|
|
/*================= START OF TEST ==================*/
|
|
|
|
// open file in 'write' mode
|
|
file = trexio_open(file_name, 'w', backend, &rc);
|
|
assert (file != NULL);
|
|
|
|
// write numerical attribute in an empty file
|
|
rc = trexio_write_basis_shell_num(file, num);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
// write numerical (integer) dataset in a file
|
|
rc = trexio_write_basis_nucleus_index(file, nucl_index);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
// write index attribute in a file
|
|
rc = trexio_write_state_id(file, state_id);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
// close current session
|
|
rc = trexio_close(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
/*================= END OF TEST ==================*/
|
|
|
|
return 0;
|
|
}
|
|
|
|
|
|
static int test_has_dset (const char* file_name, const back_end_t backend) {
|
|
|
|
/* Try to check the existence of a dataset in the TREXIO file */
|
|
|
|
trexio_t* file = NULL;
|
|
trexio_exit_code rc;
|
|
|
|
/*================= START OF TEST ==================*/
|
|
|
|
// open file
|
|
file = trexio_open(file_name, 'r', backend, &rc);
|
|
assert (file != NULL);
|
|
|
|
// check that the group exists
|
|
rc = trexio_has_basis(file);
|
|
assert(rc==TREXIO_SUCCESS);
|
|
|
|
// check that the group does not exist
|
|
rc = trexio_has_mo(file);
|
|
assert(rc==TREXIO_HAS_NOT);
|
|
|
|
// check that the previously written dataset exists
|
|
rc = trexio_has_basis_nucleus_index(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
// check that another dataset does not exist
|
|
rc = trexio_has_mo_coefficient(file);
|
|
assert (rc == TREXIO_HAS_NOT);
|
|
|
|
// close current session
|
|
rc = trexio_close(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
/*================= END OF TEST ==================*/
|
|
|
|
return 0;
|
|
}
|
|
|
|
|
|
static int test_read_dset (const char* file_name, const back_end_t backend) {
|
|
|
|
/* Try to read a dataset with numericali (int) values from the TREXIO file */
|
|
|
|
trexio_t* file = NULL;
|
|
trexio_exit_code rc;
|
|
|
|
// parameters to be read
|
|
int num = 0;
|
|
int* nucl_index = NULL;
|
|
int state_id = 0;
|
|
|
|
/*================= START OF TEST ==================*/
|
|
|
|
// open file in 'read' mode
|
|
file = trexio_open(file_name, 'r', backend, &rc);
|
|
assert (file != NULL);
|
|
|
|
// read numerical attribute from the file
|
|
rc = trexio_read_basis_shell_num(file, &num);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
assert (num == 12);
|
|
|
|
// read index attribute from the file
|
|
rc = trexio_read_state_id(file, &state_id);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
assert (state_id == 2);
|
|
|
|
// read numerical dataset from the file
|
|
nucl_index = (int*) calloc(num, sizeof(int));
|
|
rc = trexio_read_basis_nucleus_index(file, nucl_index);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
assert (nucl_index[num-1] == num-1);
|
|
|
|
free(nucl_index);
|
|
|
|
// close current session
|
|
rc = trexio_close(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
/*================= END OF TEST ==================*/
|
|
|
|
return 0;
|
|
}
|
|
|
|
|
|
int main(void) {
|
|
|
|
/*============== Test launcher ================*/
|
|
|
|
int rc;
|
|
rc = system(RM_COMMAND);
|
|
assert (rc == 0);
|
|
|
|
test_write_dset (TREXIO_FILE, TEST_BACKEND);
|
|
test_has_dset (TREXIO_FILE, TEST_BACKEND);
|
|
test_read_dset (TREXIO_FILE, TEST_BACKEND);
|
|
|
|
rc = system(RM_COMMAND);
|
|
assert (rc == 0);
|
|
|
|
return 0;
|
|
}
|