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trexio/tests/io_num_text.c

155 lines
3.8 KiB
C

#include "trexio.h"
#include <assert.h>
#include <stdio.h>
#include <stdlib.h>
#define TEST_BACKEND TREXIO_TEXT
#define TREXIO_FILE "test_num.dir"
#define RM_COMMAND "rm -rf " TREXIO_FILE
static int test_write_num (const char* file_name, const back_end_t backend) {
/* Try to write a dimensioning attribute (num variable) into the TREXIO file */
trexio_t* file = NULL;
trexio_exit_code rc;
// parameters to be written
int num = 12;
/*================= 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_nucleus_num(file, num);
assert (rc == TREXIO_SUCCESS);
rc = trexio_write_nucleus_repulsion(file, 2.14171677);
assert (rc == TREXIO_SUCCESS);
// attempt to write 0 as dimensioning variable in an empty file; should FAIL and return TREXIO_INVALID_ARG_2
rc = trexio_write_mo_num(file, 0);
assert (rc == TREXIO_INVALID_NUM);
// write numerical attribute ao_cartesian as 0
rc = trexio_write_ao_cartesian(file, 0);
assert (rc == TREXIO_SUCCESS);
// close current session
rc = trexio_close(file);
assert (rc == TREXIO_SUCCESS);
/*================= END OF TEST ==================*/
return 0;
}
static int test_has_num (const char* file_name, const back_end_t backend) {
/* Try to check the existence of a dimensioning attribute (num variable) 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 previously written num variable exists
rc = trexio_has_nucleus_num(file);
assert (rc == TREXIO_SUCCESS);
rc = trexio_has_nucleus_repulsion(file);
assert (rc == TREXIO_SUCCESS);
// check that the num variable does not exist
rc = trexio_has_mo_num(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_num (const char* file_name, const back_end_t backend) {
/* Try to read a dimensioning attribute (num variable) from the TREXIO file */
trexio_t* file = NULL;
trexio_exit_code rc;
// parameters to be read
int num;
int cartesian;
float repulsion_32;
double repulsion_64, d;
/*================= 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_nucleus_num(file, &num);
assert (rc == TREXIO_SUCCESS);
assert (num == 12);
rc = trexio_read_nucleus_repulsion_32(file, &repulsion_32);
assert (rc == TREXIO_SUCCESS);
d = repulsion_32 - 2.14171677;
assert( d*d < 1.e-8 );
rc = trexio_read_nucleus_repulsion_64(file, &repulsion_64);
assert (rc == TREXIO_SUCCESS);
d = repulsion_64 - 2.14171677;
assert( d*d < 1.e-14 );
// read non-existing numerical attribute from the file
rc = trexio_read_mo_num(file, &num);
assert (rc == TREXIO_ATTR_MISSING);
// read ao_cartesian (zero) value from the file
rc = trexio_read_ao_cartesian(file, &cartesian);
assert (rc == TREXIO_SUCCESS);
assert (cartesian == 0);
// 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_num (TREXIO_FILE, TEST_BACKEND);
test_has_num (TREXIO_FILE, TEST_BACKEND);
test_read_num (TREXIO_FILE, TEST_BACKEND);
rc = system(RM_COMMAND);
assert (rc == 0);
return 0;
}