TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-07-22 18:57:39 +02:00
Code Issues Projects Releases Wiki Activity

minor cleaning in the C test

Browse Source
This commit is contained in:
q-posev 2021-06-15 11:26:22 +02:00
parent da188dbea0
commit 0909a128d2
1 changed files with 16 additions and 38 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

54
tests/test.c
View File

@ -68,13 +68,6 @@ int test_write(const char* file_name, const back_end_t backend) {
"H" , "H" ,
"H" }; "H" };
//char labelxxx[] = "C C C Na C C H H H Ru H H";
/*char labelxxx[128] = "";
for (int i=0; i<num; i++){
strcat(labelxxx,label[i]);
strcat(labelxxx,TREXIO_DELIM);
}*/
const char* sym = "B3U and some stuff"; const char* sym = "B3U and some stuff";
/*================= START OF TEST ==================*/ /*================= START OF TEST ==================*/
@ -93,7 +86,7 @@ int test_write(const char* file_name, const back_end_t backend) {
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
rc = trexio_write_nucleus_coord(file,coord); rc = trexio_write_nucleus_coord(file,coord);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
//rc = trexio_write_nucleus_label(file,labelxxx, 32);
rc = trexio_write_nucleus_label(file, label, 32); rc = trexio_write_nucleus_label(file, label, 32);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
rc = trexio_write_nucleus_point_group(file, sym, 32); rc = trexio_write_nucleus_point_group(file, sym, 32);
@ -158,7 +151,6 @@ int test_read(const char* file_name, const back_end_t backend) {
int num; int num;
double* coord; double* coord;
char** label; char** label;
char* labelxxx;
char* point_group; char* point_group;
/*================= START OF TEST ==================*/ /*================= START OF TEST ==================*/
@ -179,50 +171,38 @@ int test_read(const char* file_name, const back_end_t backend) {
double x = coord[30] - 2.14171677; double x = coord[30] - 2.14171677;
assert( x*x < 1.e-14); assert( x*x < 1.e-14);
free(coord);
// read nucleus_label // read nucleus_label
/*labelxxx = (char*) malloc(num*32*sizeof(char));
rc = trexio_read_nucleus_label(file,labelxxx, 2);*/
label = (char**) malloc(num*sizeof(char*)); label = (char**) malloc(num*sizeof(char*));
for (int i=0; i<num; i++){ for (int i=0; i<num; i++){
label[i] = (char*) malloc(32*sizeof(char)); label[i] = (char*) malloc(32*sizeof(char));
} }
rc = trexio_read_nucleus_label(file, label, 2);
//printf("%s\n", trexio_string_of_error(rc));
//printf("%s\n", labelxxx);
for (int i=0; i<num; i++){
printf("%s\n", label[i]);
}
assert (rc == TREXIO_SUCCESS);
assert( strcmp(label[0], "C") == 0 );
assert( strcmp(label[1], "Na") == 0 );
char * pch; rc = trexio_read_nucleus_label(file, label, 2);
/*pch = strtok(labelxxx, TREXIO_DELIM); assert (rc == TREXIO_SUCCESS);
assert( strcmp(pch, "C") == 0 ); assert (strcmp(label[0], "C") == 0);
pch = strtok(NULL, TREXIO_DELIM); assert (strcmp(label[1], "Na") == 0);
assert( strcmp(pch, "Na") == 0 );*/
for (int i=0; i<num; i++){
free(label[i]);
}
free(label);
point_group = (char*) malloc(32*sizeof(char)); point_group = (char*) malloc(32*sizeof(char));
rc = trexio_read_nucleus_point_group(file, point_group, 6); rc = trexio_read_nucleus_point_group(file, point_group, 6);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
//printf("%s\n", point_group);
char * pch;
pch = strtok(point_group, " "); pch = strtok(point_group, " ");
assert( strcmp(pch, "B3U") == 0 ); assert (strcmp(pch, "B3U") == 0);
// alternative test when 3 symbols are read from the file to point_group /* alternative test when 3 symbols are read from the file to point_group */
/*rc = trexio_read_nucleus_point_group(file, point_group, 3); /*rc = trexio_read_nucleus_point_group(file, point_group, 3);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
assert( strcmp(point_group, "B3U") == 0 );*/ assert (strcmp(point_group, "B3U") == 0 );*/
free(point_group); free(point_group);
for (int i=0; i<num; i++){
free(label[i]);
}
free(label);
//free(labelxxx);
// close current session // close current session
rc = trexio_close(file); rc = trexio_close(file);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
@ -235,8 +215,6 @@ int test_read(const char* file_name, const back_end_t backend) {
assert (file2 == NULL); assert (file2 == NULL);
/*================= END OF TEST =====================*/ /*================= END OF TEST =====================*/
free(coord);
return 0; return 0;
} }