mirror of
https://github.com/TREX-CoE/trexio.git
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142 lines
3.6 KiB
C
142 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_HDF5
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#define TREXIO_FILE "test_over.h5"
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#define RM_COMMAND "rm -rf " TREXIO_FILE
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static int test_write (const char* file_name, const back_end_t backend) {
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/* Try to write a full set of data (num+dset_num+str+dset_str) related to benzene molecule 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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const char* sym = "D6h";
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const char* labels[] = {"C" ,
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"C" ,
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"C" ,
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"C" ,
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"C" ,
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"C" ,
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"H" ,
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"H" ,
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"H" ,
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"H" ,
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"H" ,
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"H" };
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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, &rc);
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assert (file != NULL);
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// write the data
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rc = trexio_write_nucleus_num(file, num);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_nucleus_coord(file, coord);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_nucleus_point_group(file, sym, 4);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_nucleus_label(file, labels, 2);
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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_overwrite (const char* file_name, const back_end_t backend) {
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/* Try to overwrite the data that already exists in 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 = 24;
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double coord[3] = {
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0.00000000 , 666.666, 0.00000000 ,
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};
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const char* sym = "Unknown";
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const char* labels[] = {"Ru" ,
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"U" ,
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"Cl" ,
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"Na" ,
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"H" };
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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, &rc);
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assert (file != NULL);
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// check that the previously written data cannot be overwritten
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rc = trexio_write_nucleus_num(file, num);
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assert (rc == TREXIO_ATTR_ALREADY_EXISTS);
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rc = trexio_write_nucleus_coord(file, coord);
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assert (rc == TREXIO_DSET_ALREADY_EXISTS);
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rc = trexio_write_nucleus_point_group(file, sym, 16);
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assert (rc == TREXIO_ATTR_ALREADY_EXISTS);
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rc = trexio_write_nucleus_label(file, labels, 4);
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assert (rc == TREXIO_DSET_ALREADY_EXISTS);
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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 (TREXIO_FILE, TEST_BACKEND);
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test_overwrite (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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