Add functions to force flushing of data buffers

src/templates_front/templator_front.org

@@ -1424,6 +1424,84 @@ def _close(trexio_file):
         raise Error(rc)
    #+end_src
 
+** File flushing
+
+ ~trexio_flush~ flushes all buffers into the ~trexio_t~ file.
+
+    input parameters:
+ ~file~ -- TREXIO file handle.
+
+    output:
+ ~trexio_exit_code~ exit code.
+
+*** C
+
+    #+begin_src c :tangle prefix_front.h :exports none
+trexio_exit_code trexio_flush(trexio_t* file);
+    #+end_src
+
+    #+begin_src c :tangle prefix_front.c
+trexio_exit_code
+trexio_flush (trexio_t* file)
+{
+
+  if (file == NULL) return TREXIO_FILE_ERROR;
+
+  trexio_exit_code rc = TREXIO_FAILURE;
+
+  assert(file->back_end < TREXIO_INVALID_BACK_END);
+
+ /* Terminate the back end */
+  switch (file->back_end) {
+
+  case TREXIO_TEXT:
+    rc = trexio_text_flush(file);
+    break;
+
+  case TREXIO_HDF5:
+#ifdef HAVE_HDF5
+    rc = trexio_hdf5_flush(file);
+    break;
+#else
+    return TREXIO_BACK_END_MISSING;
+#endif
+/*
+  case TREXIO_JSON:
+    rc = trexio_json_flush(file);
+    break;
+,*/
+  }
+
+  return rc;
+}
+    #+end_src
+
+*** Fortran
+
+    #+begin_src f90 :tangle prefix_fortran.f90
+interface
+   integer(trexio_exit_code) function trexio_flush (trex_file) bind(C)
+     use, intrinsic :: iso_c_binding
+     import
+     integer(c_int64_t), intent(in), value :: trex_file
+   end function trexio_flush
+end interface
+    #+end_src
+
+*** Python
+
+   #+begin_src python :tangle basic_python.py
+def flush(trexio_file):
+    """Flush buffers into the TREXIO file.
+
+    Parameter is a ~trexio_file~ object that has been created by a call to ~open~ function.
+    """
+
+    rc = pytr.trexio_flush(trexio_file)
+    if rc != TREXIO_SUCCESS:
+        raise Error(rc)
+   #+end_src
+
 ** File existence
 
  ~trexio_inquire~ check whether TREXIO file exists.

src/templates_hdf5/templator_hdf5.org

@@ -79,6 +79,21 @@ typedef struct trexio_hdf5_s {
 trexio_exit_code trexio_hdf5_init(trexio_t* const file);
 trexio_exit_code trexio_hdf5_deinit(trexio_t* const file);
 trexio_exit_code trexio_hdf5_inquire(const char* file_name);
+trexio_exit_code trexio_hdf5_flush(trexio_t* const file);
+  #+end_src
+
+  #+begin_src c :tangle basic_hdf5.c
+trexio_exit_code
+trexio_hdf5_flush(trexio_t* const file)
+{
+
+  trexio_hdf5_t* f = (trexio_hdf5_t*) file;
+
+  herr_t rc = H5Fflush(f->file_id, H5F_SCOPE_GLOBAL);
+  if (rc < 0) return TREXIO_FAILURE;
+
+  return TREXIO_SUCCESS;
+}
   #+end_src
 
   #+begin_src c :tangle basic_hdf5.c

src/templates_text/templator_text.org

@@ -112,6 +112,7 @@ trexio_exit_code trexio_text_inquire(const char* file_name);
 trexio_exit_code trexio_text_deinit(trexio_t* const file);
 trexio_exit_code trexio_text_lock(trexio_t* const file);
 trexio_exit_code trexio_text_unlock(trexio_t* const file);
+trexio_exit_code trexio_text_flush(trexio_t* const file);
 bool trexio_text_file_exists(const char* file_name);
     #+end_src
 
@@ -292,6 +293,26 @@ trexio_text_deinit (trexio_t* const file)
 }
     #+end_src
 
+* Flush function (templated part)
+
+    #+begin_src c :tangle basic_text_group.c
+trexio_exit_code
+trexio_text_flush (trexio_t* const file)
+{
+
+  if (file  == NULL) return TREXIO_INVALID_ARG_1;
+
+  trexio_exit_code rc;
+  trexio_text_t* f = (trexio_text_t*) file;
+
+ /* Error handling for this call is added by the generator */
+  rc = trexio_text_flush_$group$(f);
+
+  return TREXIO_SUCCESS;
+
+}
+    #+end_src
+
 * Template for text read a group
 
     #+begin_src c :tangle read_group_text.h :exports none

tests/io_all.c

@@ -94,6 +94,10 @@ int test_write(const char* file_name, const back_end_t backend) {
   rc = trexio_write_nucleus_coord(file,coord);
   assert (rc == TREXIO_SUCCESS);
 
+  // check the force flushing
+  rc = trexio_flush(file);
+  assert (rc == TREXIO_SUCCESS);
+
   rc = trexio_write_nucleus_label(file, label, 32);
   assert (rc == TREXIO_SUCCESS);
   rc = trexio_write_nucleus_point_group(file, sym, 32);