#include "trexio.h" #include #include #include int test_write(const char* file_name, const back_end_t backend); int test_read(const char* file_name, const back_end_t backend); int main() { /*============== Main test launcher ================*/ int rc; rc = system("rm -rf test_write.h5"); assert (rc == 0); test_write("test_write.h5", TREXIO_HDF5); test_read ("test_write.h5", TREXIO_HDF5); rc = system("rm -rf test_write.dir"); assert (rc == 0); test_write("test_write.dir", TREXIO_TEXT); test_read ("test_write.dir", TREXIO_TEXT); return 0; } int test_write(const char* file_name, const back_end_t backend) { /*======== Test write ===========*/ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; double charge[12] = {6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.}; 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 , }; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend); assert (file != NULL); // check that certain data does not exist in the file rc = trexio_has_nucleus_num(file); assert (rc == TREXIO_HAS_NOT); rc = trexio_has_nucleus_coord(file); assert (rc == TREXIO_HAS_NOT); // write info in an empty file 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_charge(file,charge); assert (rc == TREXIO_SUCCESS); // check if the written data exists in the file rc = trexio_has_nucleus_num(file); assert (rc == TREXIO_SUCCESS); rc = trexio_has_nucleus_coord(file); assert (rc == TREXIO_SUCCESS); // should not work: try to overwrite the nucleus_num rc = trexio_write_nucleus_num(file,25); printf("Test error message: %s\n", trexio_string_of_error(rc)); assert (rc == TREXIO_NUM_ALREADY_EXISTS); // overwrite the nucleus_coord coord[0] = 666.666; rc = trexio_write_nucleus_coord(file,coord); 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; /*================= START OF TEST ==================*/ // open existing file on 'read' mode [created by test_write] file = trexio_open(file_name, 'r', backend); assert (file != NULL); // read nucleus_num rc = trexio_read_nucleus_num(file,&num); assert (rc == TREXIO_SUCCESS); assert (num == 12); // read nucleus_coord coord = (double*) calloc(3*num, sizeof(double)); rc = trexio_read_nucleus_coord(file,coord); assert (rc == TREXIO_SUCCESS); double x = coord[30] - 2.14171677; assert( x*x < 1.e-14); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); // read non-existing file, should fail and return NULL const char* file_name2 = "test_nonexisting"; trexio_t* file2 = NULL; file2 = trexio_open(file_name2, 'r', backend); assert (file2 == NULL); /*================= END OF TEST =====================*/ free(coord); return 0; }