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add C test for nucleus_label

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This commit is contained in:
q-posev 2021-05-31 16:37:00 +02:00
parent b5a6987758
commit 9142c21130
1 changed files with 37 additions and 0 deletions
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37
tests/test.c
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@ -2,6 +2,7 @@
#include <assert.h> #include <assert.h>
#include <stdio.h> #include <stdio.h>
#include <stdlib.h> #include <stdlib.h>
#include <string.h>
int test_read(); int test_read();
int test_write(); int test_write();
@ -49,6 +50,19 @@ int test_h5write() {
0.00000000 , 2.47304151 , 0.00000000 , 0.00000000 , 2.47304151 , 0.00000000 ,
}; };
const char* label[] = {"C" ,
"Na",
"C" ,
"C" ,
"C" ,
"C" ,
"H" ,
"Ru",
"H" ,
"H" ,
"H" ,
"H" };
/*================= START OF TEST ==================*/ /*================= START OF TEST ==================*/
// open file in 'write' mode // open file in 'write' mode
@ -68,12 +82,16 @@ int test_h5write() {
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
rc = trexio_write_nucleus_charge(file,charge); rc = trexio_write_nucleus_charge(file,charge);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
rc = trexio_write_nucleus_label(file,label);
assert (rc == TREXIO_SUCCESS);
// check if the written data exists in the file // check if the written data exists in the file
rc = trexio_has_nucleus_num(file); rc = trexio_has_nucleus_num(file);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
rc = trexio_has_nucleus_coord(file); rc = trexio_has_nucleus_coord(file);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
rc = trexio_has_nucleus_label(file);
assert (rc == TREXIO_SUCCESS);
// should not work: try to overwrite the nucleus_num // should not work: try to overwrite the nucleus_num
rc = trexio_write_nucleus_num(file,25); rc = trexio_write_nucleus_num(file,25);
@ -116,6 +134,7 @@ int test_h5read() {
int num; int num;
double* coord; double* coord;
char** label;
/*================= START OF TEST ==================*/ /*================= START OF TEST ==================*/
@ -136,6 +155,18 @@ int test_h5read() {
double x = coord[30] - 2.14171677; double x = coord[30] - 2.14171677;
assert( x*x < 1.e-14); assert( x*x < 1.e-14);
// read nucleus_label
size_t max_str_len = 16;
label = (char**) malloc(num*sizeof(char*));
for (int i=0; i<num; i++){
label[i] = (char*) malloc(max_str_len*sizeof(char));
}
rc = trexio_read_nucleus_label(file,label);
assert (rc == TREXIO_SUCCESS);
assert( strcmp(label[1], "Na") == 0 );
// close current session // close current session
rc = trexio_close(file); rc = trexio_close(file);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
@ -156,6 +187,12 @@ int test_h5read() {
/*================= END OF TEST =====================*/ /*================= END OF TEST =====================*/
free(coord); free(coord);
for (int i=0; i<num; i++){
free(label[i]);
}
free(label);
return 0; return 0;
} }