mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-12-23 04:43:57 +01:00
263 lines
6.8 KiB
C
263 lines
6.8 KiB
C
#include "trexio.h"
|
|
#include <assert.h>
|
|
#include <stdio.h>
|
|
#include <stdlib.h>
|
|
#include <string.h>
|
|
|
|
static int test_write (const char* file_name, const back_end_t backend) {
|
|
|
|
/* Try to write a full set of data (num+dset_num+str+dset_str) related to benzene molecule into the TREXIO file */
|
|
|
|
trexio_t* file = NULL;
|
|
trexio_exit_code rc;
|
|
|
|
// parameters to be written
|
|
int num = 12;
|
|
double coord[36] = {
|
|
0.00000000 , 1.39250319 , 0.00000000 ,
|
|
-1.20594314 , 0.69625160 , 0.00000000 ,
|
|
-1.20594314 , -0.69625160 , 0.00000000 ,
|
|
0.00000000 , -1.39250319 , 0.00000000 ,
|
|
1.20594314 , -0.69625160 , 0.00000000 ,
|
|
1.20594314 , 0.69625160 , 0.00000000 ,
|
|
-2.14171677 , 1.23652075 , 0.00000000 ,
|
|
-2.14171677 , -1.23652075 , 0.00000000 ,
|
|
0.00000000 , -2.47304151 , 0.00000000 ,
|
|
2.14171677 , -1.23652075 , 0.00000000 ,
|
|
2.14171677 , 1.23652075 , 0.00000000 ,
|
|
0.00000000 , 2.47304151 , 0.00000000 ,
|
|
};
|
|
const char* sym = "D6h";
|
|
const char* labels[] = {"C" ,
|
|
"C" ,
|
|
"C" ,
|
|
"C" ,
|
|
"C" ,
|
|
"C" ,
|
|
"H" ,
|
|
"H" ,
|
|
"H" ,
|
|
"H" ,
|
|
"H" ,
|
|
"H" };
|
|
|
|
/*================= START OF TEST ==================*/
|
|
|
|
// open file in 'write' mode
|
|
file = trexio_open(file_name, 'w', backend, &rc);
|
|
assert (file != NULL);
|
|
|
|
// write the data
|
|
rc = trexio_write_nucleus_num(file, num);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
rc = trexio_write_nucleus_coord(file, coord);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
rc = trexio_write_nucleus_point_group(file, sym, 4);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
rc = trexio_write_nucleus_label(file, labels, 2);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
// close current session
|
|
rc = trexio_close(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
/*================= END OF TEST ==================*/
|
|
|
|
return 0;
|
|
}
|
|
|
|
|
|
static int test_overwrite_unsafe (const char* file_name, const back_end_t backend) {
|
|
|
|
/* Try to overwrite the data that already exists in the TREXIO file which is open in UNSAFE mode*/
|
|
|
|
trexio_t* file = NULL;
|
|
trexio_exit_code rc;
|
|
|
|
// parameters to be written
|
|
int num = 5;
|
|
double coord[15] = {
|
|
0.00000000 , 666.666 , 0.00000000 ,
|
|
-1.20594314 , 0.69625160 , 0.00000000 ,
|
|
-1.20594314 , -0.69625160 , 0.00000000 ,
|
|
0.00000000 , -1.39250319 , 0.00000000 ,
|
|
1.20594314 , -0.69625160 , 0.00000000
|
|
};
|
|
const char* sym = "Unknown";
|
|
const char* labels[] = {"Ru" ,
|
|
"U" ,
|
|
"Cl" ,
|
|
"Na" ,
|
|
"H" };
|
|
|
|
/*================= START OF TEST ==================*/
|
|
|
|
// open file in 'write' mode
|
|
file = trexio_open(file_name, 'u', backend, &rc);
|
|
assert (file != NULL);
|
|
|
|
// check that the previously written data cannot be overwritten
|
|
rc = trexio_write_nucleus_num(file, num);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
rc = trexio_write_nucleus_coord(file, coord);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
rc = trexio_write_nucleus_point_group(file, sym, 16);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
rc = trexio_write_nucleus_label(file, labels, 4);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
// close current session
|
|
rc = trexio_close(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
/*================= END OF TEST ==================*/
|
|
|
|
return 0;
|
|
}
|
|
|
|
|
|
static int test_overwrite_safe (const char* file_name, const back_end_t backend) {
|
|
|
|
/* Try to overwrite the data that already exists in the TREXIO file which is open in SAFE mode*/
|
|
|
|
trexio_t* file = NULL;
|
|
trexio_exit_code rc;
|
|
|
|
// parameters to be written
|
|
int num = 24;
|
|
double coord[3] = {
|
|
0.00000000 , 666.666, 0.00000000 ,
|
|
};
|
|
const char* sym = "Unknown";
|
|
const char* labels[] = {"Ru" ,
|
|
"U" ,
|
|
"Cl" ,
|
|
"Na" ,
|
|
"H" };
|
|
|
|
/*================= START OF TEST ==================*/
|
|
|
|
// open file in 'write' mode
|
|
file = trexio_open(file_name, 'w', backend, &rc);
|
|
assert (file != NULL);
|
|
|
|
// check that the previously written data cannot be overwritten
|
|
rc = trexio_write_nucleus_num(file, num);
|
|
assert (rc == TREXIO_ATTR_ALREADY_EXISTS);
|
|
|
|
rc = trexio_write_nucleus_coord(file, coord);
|
|
assert (rc == TREXIO_DSET_ALREADY_EXISTS);
|
|
|
|
rc = trexio_write_nucleus_point_group(file, sym, 16);
|
|
assert (rc == TREXIO_ATTR_ALREADY_EXISTS);
|
|
|
|
rc = trexio_write_nucleus_label(file, labels, 4);
|
|
assert (rc == TREXIO_DSET_ALREADY_EXISTS);
|
|
|
|
// close current session
|
|
rc = trexio_close(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
/*================= END OF TEST ==================*/
|
|
|
|
return 0;
|
|
}
|
|
|
|
|
|
int test_read(const char* file_name, const back_end_t backend) {
|
|
|
|
/*========= Test read ===========*/
|
|
|
|
trexio_t* file = NULL;
|
|
trexio_exit_code rc;
|
|
|
|
int num;
|
|
double* coord;
|
|
char** label;
|
|
char* point_group;
|
|
|
|
/*================= START OF TEST ==================*/
|
|
|
|
// open existing file on 'read' mode
|
|
file = trexio_open(file_name, 'r', backend, &rc);
|
|
assert (file != NULL);
|
|
|
|
// read nucleus_num
|
|
rc = trexio_read_nucleus_num(file,&num);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
assert (num == 5);
|
|
|
|
// read nucleus_coord
|
|
coord = (double*) calloc(3*num, sizeof(double));
|
|
rc = trexio_read_nucleus_coord(file,coord);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
double x = coord[1] - 666.666;
|
|
assert( x*x < 1.e-14);
|
|
free(coord);
|
|
|
|
// read nucleus_label
|
|
label = (char**) malloc(num*sizeof(char*));
|
|
for (int i=0; i<num; i++){
|
|
label[i] = (char*) malloc(32*sizeof(char));
|
|
}
|
|
|
|
rc = trexio_read_nucleus_label(file, label, 2);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
assert (strcmp(label[0], "Ru") == 0);
|
|
assert (strcmp(label[3], "Na") == 0);
|
|
|
|
for (int i=0; i<num; i++){
|
|
free(label[i]);
|
|
}
|
|
free(label);
|
|
|
|
point_group = (char*) malloc(32*sizeof(char));
|
|
|
|
rc = trexio_read_nucleus_point_group(file, point_group, 10);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
char * pch;
|
|
pch = strtok(point_group, " ");
|
|
assert (strcmp(pch, "Unknown") == 0);
|
|
/* alternative test when 3 symbols are read from the file to point_group */
|
|
/*rc = trexio_read_nucleus_point_group(file, point_group, 3);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
assert (strcmp(point_group, "B3U") == 0 );*/
|
|
free(point_group);
|
|
|
|
// 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 (TREXIO_FILE, TEST_BACKEND);
|
|
test_overwrite_safe (TREXIO_FILE, TEST_BACKEND);
|
|
test_overwrite_unsafe (TREXIO_FILE, TEST_BACKEND);
|
|
test_read (TREXIO_FILE, TEST_BACKEND);
|
|
|
|
rc = system(RM_COMMAND);
|
|
assert (rc == 0);
|
|
|
|
return 0;
|
|
}
|