diff --git a/tests/test.c b/tests/test.c index 962f569..9c2dc62 100644 --- a/tests/test.c +++ b/tests/test.c @@ -70,6 +70,7 @@ int test_h5write() { strcat(labelxxx,TREXIO_DELIM); } + const char* sym = "B3U"; /*================= START OF TEST ==================*/ // open file in 'write' mode @@ -93,6 +94,8 @@ int test_h5write() { rc = trexio_write_nucleus_label(file,labelxxx, 4); assert (rc == TREXIO_SUCCESS); + rc = trexio_write_nucleus_symmetry(file, sym); + assert (rc == TREXIO_SUCCESS); // check if the written data exists in the file rc = trexio_has_nucleus_num(file); assert (rc == TREXIO_SUCCESS); @@ -100,6 +103,8 @@ int test_h5write() { assert (rc == TREXIO_SUCCESS); rc = trexio_has_nucleus_label(file); assert (rc == TREXIO_SUCCESS); + rc = trexio_has_nucleus_symmetry(file); + assert (rc == TREXIO_SUCCESS); // should not work: try to overwrite the nucleus_num rc = trexio_write_nucleus_num(file,25); @@ -144,6 +149,7 @@ int test_h5read() { double* coord; char** label; char* labelxxx; + char* symmetry; /*================= START OF TEST ==================*/ @@ -171,7 +177,7 @@ int test_h5read() { label[i] = (char*) malloc(max_str_len*sizeof(char)); } - labelxxx = (char*) malloc(num*4*sizeof(char*)); + labelxxx = (char*) malloc(num*4*sizeof(char)); rc = trexio_read_nucleus_label(file,labelxxx, 4); //rc = trexio_read_nucleus_label(file,label); @@ -185,6 +191,14 @@ int test_h5read() { pch = strtok(NULL, TREXIO_DELIM); assert( strcmp(pch, "Na") == 0 ); + symmetry = (char*) malloc(32*sizeof(char)); + + rc = trexio_read_nucleus_symmetry(file, symmetry); + assert (rc == TREXIO_SUCCESS); + + assert( strcmp(symmetry, "B3U") == 0 ); + free(symmetry); + // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); diff --git a/tests/test.f90 b/tests/test.f90 index b32019e..7386108 100644 --- a/tests/test.f90 +++ b/tests/test.f90 @@ -23,6 +23,7 @@ subroutine test_write() double precision :: coord(3,12) character(len=:), allocatable :: label_str + character(len=:), allocatable :: sym_str character(len=4):: label(12) ! parameters to be written @@ -44,12 +45,12 @@ subroutine test_write() label = [character(len=4) :: 'C', 'Na','C', 'C', 'C','C', 'H', 'H', 'H', 'Ru', 'H', 'H' ] - label_str='' + label_str = '' do i = 1,num - label_str=label_str//trim(label(i))//TREXIO_DELIM + label_str = label_str // trim(label(i)) // TREXIO_DELIM enddo - + sym_str = 'B3U with some juice' // c_null_char ! ================= START OF TEST ===================== ! ! trex_file = trexio_open('trexio_test_fort', 'w', TREXIO_TEXT) @@ -73,6 +74,10 @@ subroutine test_write() if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS WRITE LABEL' deallocate(label_str) + rc = trexio_write_nucleus_symmetry(trex_file, sym_str) + if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS WRITE SYMMETRY' + deallocate(sym_str) + rc = trexio_has_nucleus_num(trex_file) if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS HAS 1' rc = trexio_has_nucleus_coord(trex_file) @@ -117,10 +122,13 @@ subroutine test_read() double precision :: charge(12) double precision :: coord(3,12) + character :: label_str(128) character(len=4) :: tmp_str character(len=4) :: label(12) + character(len=32) :: sym_str + character*(128) :: str num = 12 @@ -167,7 +175,11 @@ subroutine test_read() write(*,*) label ! -------------------------------------------------- - if (rc == TREXIO_SUCCESS .and. (trim(label(2)) == 'Na' )) write(*,*) 'SUCCESS READ LABEL' + if (rc == TREXIO_SUCCESS .and. (trim(label(2)) == 'Na') ) write(*,*) 'SUCCESS READ LABEL' + + rc = trexio_read_nucleus_symmetry(trex_file, sym_str) + write(*,*) sym_str + if (rc == TREXIO_SUCCESS .and. (trim(sym_str) == 'B3U') ) write(*,*) 'SUCCESS READ SYMMETRY' rc = trexio_close(trex_file) if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS CLOSE'