mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-12-22 20:35:44 +01:00
149 lines
3.6 KiB
C
149 lines
3.6 KiB
C
#include "trexio.h"
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#include <assert.h>
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#include <stdio.h>
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#include <stdlib.h>
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#define TEST_BACKEND TREXIO_TEXT
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#define TREXIO_FILE "test_dset_f.dir"
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#define RM_COMMAND "rm -rf " TREXIO_FILE
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static int test_write_dset (const char* file_name, const back_end_t backend) {
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/* Try to write a dataset with numerical (floating point) values into the TREXIO file */
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trexio_t* file = NULL;
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trexio_exit_code rc;
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// parameters to be written
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int num = 12;
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double coord[36] = {
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0.00000000 , 1.39250319 , 0.00000000 ,
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-1.20594314 , 0.69625160 , 0.00000000 ,
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-1.20594314 , -0.69625160 , 0.00000000 ,
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0.00000000 , -1.39250319 , 0.00000000 ,
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1.20594314 , -0.69625160 , 0.00000000 ,
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1.20594314 , 0.69625160 , 0.00000000 ,
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-2.14171677 , 1.23652075 , 0.00000000 ,
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-2.14171677 , -1.23652075 , 0.00000000 ,
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0.00000000 , -2.47304151 , 0.00000000 ,
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2.14171677 , -1.23652075 , 0.00000000 ,
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2.14171677 , 1.23652075 , 0.00000000 ,
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0.00000000 , 2.47304151 , 0.00000000 ,
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};
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/*================= START OF TEST ==================*/
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// open file in 'write' mode
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file = trexio_open(file_name, 'w', backend);
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assert (file != NULL);
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// write numerical attribute in an empty file
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rc = trexio_write_nucleus_num(file, num);
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assert (rc == TREXIO_SUCCESS);
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// write numerical dataset in a file
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rc = trexio_write_nucleus_coord(file, coord);
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assert (rc == TREXIO_SUCCESS);
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// close current session
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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/*================= END OF TEST ==================*/
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return 0;
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}
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static int test_has_dset (const char* file_name, const back_end_t backend) {
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/* Try to check the existence of a dataset in the TREXIO file */
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trexio_t* file = NULL;
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trexio_exit_code rc;
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/*================= START OF TEST ==================*/
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// open file in 'read' mode
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file = trexio_open(file_name, 'r', backend);
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assert (file != NULL);
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// check that the previously written dataset exists
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rc = trexio_has_nucleus_coord(file);
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assert (rc == TREXIO_SUCCESS);
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// check that another dataset does not exist
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rc = trexio_has_mo_coefficient(file);
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assert (rc == TREXIO_HAS_NOT);
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// close current session
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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/*================= END OF TEST ==================*/
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return 0;
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}
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static int test_read_dset (const char* file_name, const back_end_t backend) {
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/* Try to read a dataset with numerical (floating point) values from the TREXIO file */
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trexio_t* file = NULL;
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trexio_exit_code rc;
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// parameters to be read
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int num;
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double* coord;
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/*================= START OF TEST ==================*/
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// open file in 'read' mode
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file = trexio_open(file_name, 'r', backend);
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assert (file != NULL);
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// read numerical attribute from the file
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rc = trexio_read_nucleus_num(file, &num);
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assert (rc == TREXIO_SUCCESS);
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assert (num == 12);
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// read numerical (floating point) dataset from the file
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coord = (double*) calloc(3*num, sizeof(double));
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rc = trexio_read_nucleus_coord(file, coord);
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assert (rc == TREXIO_SUCCESS);
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double x = coord[30] - 2.14171677;
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assert( x*x < 1.e-14 );
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free(coord);
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// close current session
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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/*================= END OF TEST ==================*/
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return 0;
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}
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int main(void) {
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/*============== Test launcher ================*/
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int rc;
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rc = system(RM_COMMAND);
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assert (rc == 0);
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test_write_dset (TREXIO_FILE, TEST_BACKEND);
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test_has_dset (TREXIO_FILE, TEST_BACKEND);
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test_read_dset (TREXIO_FILE, TEST_BACKEND);
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rc = system(RM_COMMAND);
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assert (rc == 0);
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return 0;
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}
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