mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-11-03 20:54:07 +01:00
145 lines
3.8 KiB
C
145 lines
3.8 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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int test_write(const char* file_name, const back_end_t backend);
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int test_read(const char* file_name, const back_end_t backend);
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int main() {
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/*============== Main test launcher ================*/
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int rc;
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rc = system("rm -rf test_write.h5");
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assert (rc == 0);
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test_write("test_write.h5", TREXIO_HDF5);
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test_read ("test_write.h5", TREXIO_HDF5);
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rc = system("rm -rf test_write.dir");
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assert (rc == 0);
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test_write("test_write.dir", TREXIO_TEXT);
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test_read ("test_write.dir", TREXIO_TEXT);
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return 0;
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}
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int test_write(const char* file_name, const back_end_t backend) {
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/*======== Test write ===========*/
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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 charge[12] = {6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.};
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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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// check that certain data does not exist in the file
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rc = trexio_has_nucleus_num(file);
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assert (rc == TREXIO_HAS_NOT);
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rc = trexio_has_nucleus_coord(file);
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assert (rc == TREXIO_HAS_NOT);
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// write info 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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rc = trexio_write_nucleus_coord(file,coord);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_nucleus_charge(file,charge);
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assert (rc == TREXIO_SUCCESS);
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// check if the written data exists in the file
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rc = trexio_has_nucleus_num(file);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_has_nucleus_coord(file);
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assert (rc == TREXIO_SUCCESS);
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// should not work: try to overwrite the nucleus_num
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rc = trexio_write_nucleus_num(file,25);
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printf("Test error message: %s\n", trexio_string_of_error(rc));
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assert (rc == TREXIO_NUM_ALREADY_EXISTS);
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// overwrite the nucleus_coord
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coord[0] = 666.666;
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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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// 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 test_read(const char* file_name, const back_end_t backend) {
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/*========= Test read ===========*/
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trexio_t* file = NULL;
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trexio_exit_code rc;
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int num;
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double* coord;
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/*================= START OF TEST ==================*/
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// open existing file on 'read' mode [created by test_write]
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file = trexio_open(file_name, 'r', backend);
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assert (file != NULL);
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// read nucleus_num
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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 nucleus_coord
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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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// close current session
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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// read non-existing file, should fail and return NULL
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const char* file_name2 = "test_nonexisting";
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trexio_t* file2 = NULL;
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file2 = trexio_open(file_name2, 'r', backend);
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assert (file2 == NULL);
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/*================= END OF TEST =====================*/
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free(coord);
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return 0;
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}
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