mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-12-22 20:35:44 +01:00
hdf5 backend working
This commit is contained in:
parent
472dd5fd91
commit
9cf8d26110
12
src/trio.c
12
src/trio.c
@ -129,11 +129,11 @@ trio_exit_code trio_read_nucleus_num(trio_t* file, uint64_t* num) {
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case TRIO_TEXT:
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return trio_text_read_nucleus_num(file, num);
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break;
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/*
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case TRIO_HDF5:
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return trio_hdf5_read_nucleus_num(file, num);
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break;
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/*
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case TRIO_JSON:
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return trio_json_read_nucleus_num(file, num);
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break;
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@ -151,11 +151,11 @@ trio_exit_code trio_write_nucleus_num(trio_t* file, uint64_t num) {
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case TRIO_TEXT:
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return trio_text_write_nucleus_num(file, num);
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break;
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/*
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case TRIO_HDF5:
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return trio_hdf5_write_nucleus_num(file, num);
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break;
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/*
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case TRIO_JSON:
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return trio_json_write_nucleus_num(file, num);
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break;
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@ -195,11 +195,11 @@ trio_exit_code trio_write_nucleus_coord(trio_t* file, double* coord) {
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case TRIO_TEXT:
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return trio_text_write_nucleus_coord(file, coord);
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break;
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/*
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case TRIO_HDF5:
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return trio_hdf5_write_nucleus_coord(file, coord);
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break;
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/*
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case TRIO_JSON:
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return trio_json_write_nucleus_coord(file, coord);
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break;
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380
src/trio.org
380
src/trio.org
@ -251,7 +251,7 @@ trio_t* trio_create(const char* file_name, back_end_t back_end) {
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case TRIO_JSON:
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rc = trio_json_init(result);
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break;
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*/
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,*/
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default:
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assert (1 == 0); /* Impossible case */
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}
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@ -324,11 +324,11 @@ trio_exit_code trio_read_nucleus_num(trio_t* file, uint64_t* num) {
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case TRIO_TEXT:
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return trio_text_read_nucleus_num(file, num);
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break;
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/*
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case TRIO_HDF5:
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return trio_hdf5_read_nucleus_num(file, num);
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break;
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/*
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case TRIO_JSON:
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return trio_json_read_nucleus_num(file, num);
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break;
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@ -346,11 +346,11 @@ trio_exit_code trio_write_nucleus_num(trio_t* file, uint64_t num) {
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case TRIO_TEXT:
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return trio_text_write_nucleus_num(file, num);
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break;
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/*
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case TRIO_HDF5:
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return trio_hdf5_write_nucleus_num(file, num);
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break;
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/*
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case TRIO_JSON:
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return trio_json_write_nucleus_num(file, num);
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break;
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@ -398,11 +398,11 @@ trio_exit_code trio_write_nucleus_coord(trio_t* file, double* coord) {
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case TRIO_TEXT:
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return trio_text_write_nucleus_coord(file, coord);
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break;
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/*
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case TRIO_HDF5:
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return trio_hdf5_write_nucleus_coord(file, coord);
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break;
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/*
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case TRIO_JSON:
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return trio_json_write_nucleus_coord(file, coord);
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break;
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@ -839,6 +839,16 @@ trio_exit_code trio_text_write_nucleus_charge(const trio_t* file, const double*
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#+end_src
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** HDF5 Back end
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*** HDF5 definitions
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#+begin_src c :tangle trio_hdf5.c
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#define NUCLEUS_GROUP_NAME "nucleus"
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#define NUCLEUS_NUM_NAME "nucleus_num"
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#define NUCLEUS_CHARGE_NAME "nucleus_charge"
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#define NUCLEUS_COORD_NAME "nucleus_coord"
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#+end_src
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*** HDF5 structures
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#+begin_src c :tangle trio_hdf5.h
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@ -892,6 +902,58 @@ trio_exit_code trio_hdf5_init(trio_t* file);
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#+begin_src c :tangle trio_hdf5.c
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/*
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* Currently H5LTread_dataset_ is used instead of this function
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* but keep it for later if we decide to get rid of the H5LT API
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*/
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dset_t* trio_hdf5_read_dset_low(const trio_hdf5_t* file, const char *dset_name, void *buf) {
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assert (file != NULL);
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assert (dset_name != NULL);
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assert (buf != NULL);
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/*
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* Low-level implementation. Involves dealing with all HDF5 handles and dimensions
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*/
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dset_t* dset = (dset_t*) malloc(sizeof(dset_t));
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assert (dset != NULL);
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dset->dset_id = H5Dopen(file->nucleus_group,
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dset_name,
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H5P_DEFAULT);
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assert (dset->dset_id > 0);
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/*
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* Get dataspace, datatype and dimensions
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* dspace and dtype handles created below have to be closed when not used
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*/
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dset->dspace_id = H5Dget_space(dset->dset_id);
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assert (dset->dspace_id > 0);
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dset->dtype_id = H5Dget_type(dset->dset_id);
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assert (dset->dtype_id > 0);
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/* Check dimensions. Usefull, but then additional parameters
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* ranks and dims[] have to be passed to the function
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int rrank;
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const int rank = 1;
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hsize_t dims[1] = {0};
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rrank = H5Sget_simple_extent_dims(nucleus->h5_charge->dspace_id,
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dims, NULL);
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assert (rrank == rank);
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for (int i=0; i<rank; i++){
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assert (dims[i] > 0);
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}
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*/
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herr_t status;
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status = H5Dread(dset->dset_id, dset->dtype_id,
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H5S_ALL, H5S_ALL, H5P_DEFAULT,
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buf);
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assert (status >= 0);
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return dset;
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}
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trio_exit_code trio_hdf5_init(trio_t* file) {
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trio_hdf5_t* f = (trio_hdf5_t*) file;
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@ -911,18 +973,13 @@ trio_exit_code trio_hdf5_init(trio_t* file) {
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}
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/* Create groups in the hdf5 file */
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const char* nucleus_group_name = "nucleus";
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//const char* electron_group_name = "electron";
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if (f_ishere == 0){
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f->nucleus_group = H5Gcreate(f->file_id, nucleus_group_name, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
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//f->electron_group = H5Gcreate(f->file_id, electron_group_name, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
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f->nucleus_group = H5Gcreate(f->file_id, NUCLEUS_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
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//f->electron_group = H5Gcreate(f->file_id, ELECTRON_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
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} else {
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f->nucleus_group = H5Gopen(f->file_id, nucleus_group_name, H5P_DEFAULT);
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//f->electron_group = H5Gopen(f->file_id, electron_group_name, H5P_DEFAULT);
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f->nucleus_group = H5Gopen(f->file_id, NUCLEUS_GROUP_NAME, H5P_DEFAULT);
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//f->electron_group = H5Gopen(f->file_id, ELECTRON_GROUP_NAME, H5P_DEFAULT);
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}
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/* not sure if assert statement here makes sence
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H5Gcreate will raise its own H5 error if somethings is wrong*/
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assert (f->nucleus_group > 0L);
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//assert (f->electron_group > 0L);
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@ -948,6 +1005,10 @@ trio_exit_code trio_hdf5_finalize(trio_t* file) {
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H5Gclose(f->electron_group);
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f->electron_group = 0;
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*/
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H5Fclose(f->file_id);
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f->file_id = 0;
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return TRIO_SUCCESS;
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}
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#+end_src
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@ -969,14 +1030,16 @@ h5nucleus_t* trio_hdf5_read_nucleus(const trio_hdf5_t* file) {
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nucleus->h5_coord = NULL;
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nucleus->h5_charge = NULL;
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/* Try to open the file. If HDF5 cannot open, return */
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/* Check that the file was opened/created correctly, return */
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if (file->file_id < 0) return nucleus;
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/* Quit if the dimensioning attribute is missing in the file */
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if (H5Aexists(file->nucleus_group, NUCLEUS_NUM_NAME) == 0) return nucleus;
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herr_t status;
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/* Read the nucleus_num attribute of nucleus group */
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const char *num_name = "nucleus_num";
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hid_t num_id;
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num_id = H5Aopen(file->nucleus_group, num_name, H5P_DEFAULT);
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num_id = H5Aopen(file->nucleus_group, NUCLEUS_NUM_NAME, H5P_DEFAULT);
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assert (num_id > 0);
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status = H5Aread(num_id, H5T_NATIVE_ULLONG, &(nucleus->num));
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@ -986,85 +1049,152 @@ h5nucleus_t* trio_hdf5_read_nucleus(const trio_hdf5_t* file) {
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nucleus->charge = (double*) calloc(nucleus->num, sizeof(double));
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assert (nucleus->charge != NULL);
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/*
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* High-level H5LT API. No need to deal with dataspaces and datatypes
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*/
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/*
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/* High-level H5LT API. No need to deal with dataspaces and datatypes */
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status = H5LTread_dataset_double(file->nucleus_group,
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"nucleus_charge",
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nucleus->charge)
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*/
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/*
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* Low-level implementation. Involves dealing with all HDF5 handles and dimensions
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*/
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nucleus->h5_charge = (dset_t*) malloc(sizeof(dset_t));
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assert (nucleus->h5_charge != NULL);
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nucleus->h5_charge->dset_id = H5Dopen(file->nucleus_group,
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"nucleus_charge",
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H5P_DEFAULT);
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assert (nucleus->h5_charge->dset_id > 0);
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/*
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* Get dataspace, datatype and dimensions
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* dspace and dtype handles created below have to be closed when not used
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*/
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nucleus->h5_charge->dspace_id = H5Dget_space(nucleus->h5_charge->dset_id);
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assert (nucleus->h5_charge->dspace_id > 0);
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nucleus->h5_charge->dtype_id = H5Dget_type(nucleus->h5_charge->dset_id);
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assert (nucleus->h5_charge->dtype_id > 0);
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int rrank;
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const int rank = 1;
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hsize_t dims[1] = {0};
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rrank = H5Sget_simple_extent_dims(nucleus->h5_charge->dspace_id,
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dims, NULL);
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assert (rrank == rank);
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for (int i=0; i<rank; i++){
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assert (dims[i] > 0);
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}
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status = H5Dread(nucleus->h5_charge->dset_id, nucleus->h5_charge->dtype_id,
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H5S_ALL, H5S_ALL, H5P_DEFAULT,
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NUCLEUS_CHARGE_NAME,
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nucleus->charge);
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assert (status >= 0);
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/* Allocate and read nucleus_coord array */
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nucleus->coord = (double*) calloc(3 * nucleus->num, sizeof(double));
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assert (nucleus->coord != NULL);
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/* High-level H5LT API. No need to deal with dataspaces and datatypes */
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status = H5LTread_dataset_double(file->nucleus_group,
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"nucleus_coord",
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NUCLEUS_COORD_NAME,
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nucleus->coord);
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assert (status >= 0);
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/* Print arrays */
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/*
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for (size_t i=0 ; i<nucleus->num ; i++) {
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printf("%lf \n", nucleus->charge[i]);
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}
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for (size_t i=0 ; i<3*nucleus->num ; i++) {
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printf("%lf \n", nucleus->coord[i]);
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}
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/* Low-level read. Do not forget to close the associated IDs (dset,dtype,dspace)
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* when not used anymore, see below. Note how this function is similar to H5LTread_dataset_double
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*/
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/*
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nucleus->h5_coord = trio_hdf5_read_dset_low(file, NUCLEUS_COORD_NAME,
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nucleus->coord);
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H5Sclose(nucleus->h5_coord->dspace_id);
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H5Tclose(nucleus->h5_coord->dtype_id);
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H5Dclose(nucleus->h5_coord->dset_id);
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*/
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H5Aclose(num_id);
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H5Sclose(nucleus->h5_charge->dspace_id);
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H5Tclose(nucleus->h5_charge->dtype_id);
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H5Dclose(nucleus->h5_charge->dset_id);
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H5Fclose(file->file_id);
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return nucleus;
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}
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trio_exit_code trio_hdf5_write_nucleus(const trio_hdf5_t* file, h5nucleus_t* nucleus) {
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assert (nucleus != NULL);
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assert (file != NULL);
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assert (nucleus != NULL);
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// TODO
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return TRIO_FAILURE;
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herr_t status;
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hid_t dspace, dtype;
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hid_t attr_id;
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dtype = H5Tcopy(H5T_NATIVE_ULLONG);
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/* Write the dimensioning variables */
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if (H5Aexists(file->nucleus_group, NUCLEUS_NUM_NAME) == 0) {
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dspace = H5Screate(H5S_SCALAR);
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attr_id = H5Acreate(file->nucleus_group, NUCLEUS_NUM_NAME, dtype, dspace,
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H5P_DEFAULT, H5P_DEFAULT);
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assert (attr_id > 0);
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/* High-level routine does not work for some reason
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* status = H5LTset_attribute_ulong (file->nucleus_group, "nucleus", NUCLEUS_NUM_NAME,
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* &(nucleus->num), 1);
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*/
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} else {
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attr_id = H5Aopen(file->nucleus_group, NUCLEUS_NUM_NAME, H5P_DEFAULT);
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assert (attr_id > 0);
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}
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status = H5Awrite(attr_id, dtype, &(nucleus->num));
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assert (status >= 0);
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H5Aclose(attr_id);
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/* Write arrays */
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hid_t dset_id;
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int charge_rank = 1;
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const hsize_t charge_dims[1] = {nucleus->num};
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if ( H5LTfind_dataset(file->nucleus_group, NUCLEUS_CHARGE_NAME) != 1) {
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status = H5LTmake_dataset_double (file->nucleus_group, NUCLEUS_CHARGE_NAME,
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charge_rank, charge_dims, nucleus->charge);
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assert (status >= 0);
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} else {
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dset_id = H5Dopen(file->nucleus_group, NUCLEUS_CHARGE_NAME, H5P_DEFAULT);
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assert (dset_id > 0);
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dspace = H5Dget_space(dset_id);
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assert (dspace > 0);
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dtype = H5Dget_type(dset_id);
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assert (dtype > 0);
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int rrank;
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hsize_t dims[1] = {0};
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rrank = H5Sget_simple_extent_dims(dspace,
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dims, NULL);
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assert (rrank == charge_rank);
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// disabling asserts like this allows to overwrite _num variable
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for (int i=0; i<rrank; i++){
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assert (dims[i] == charge_dims[i]);
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}
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status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, nucleus->charge);
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assert (status >= 0);
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H5Sclose(dspace);
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H5Tclose(dtype);
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H5Dclose(dset_id);
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}
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int coord_rank = 2;
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const hsize_t coord_dims[2] = {nucleus->num, 3};
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if ( H5LTfind_dataset(file->nucleus_group, NUCLEUS_COORD_NAME) != 1) {
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status = H5LTmake_dataset_double (file->nucleus_group, NUCLEUS_COORD_NAME,
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coord_rank, coord_dims, nucleus->coord);
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assert (status >= 0);
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} else {
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dset_id = H5Dopen(file->nucleus_group, NUCLEUS_COORD_NAME, H5P_DEFAULT);
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assert (dset_id > 0);
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dspace = H5Dget_space(dset_id);
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assert (dspace > 0);
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dtype = H5Dget_type(dset_id);
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assert (dtype > 0);
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int rrank;
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hsize_t dims[2] = {0, 0};
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rrank = H5Sget_simple_extent_dims(dspace,
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dims, NULL);
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assert (rrank == coord_rank);
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for (int i=0; i<rrank; i++){
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assert (dims[i] == coord_dims[i]);
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}
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status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, nucleus->coord);
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assert (status >= 0);
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H5Sclose(dspace);
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H5Tclose(dtype);
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H5Dclose(dset_id);
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}
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return TRIO_SUCCESS;
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}
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#+end_src
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*** Free memory
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@ -1094,7 +1224,77 @@ trio_exit_code trio_hdf5_free_nucleus(h5nucleus_t* nucleus) {
|
||||
}
|
||||
#+end_src
|
||||
|
||||
*** TODO Read/Write the num attribute
|
||||
*** Read/Write the num attribute
|
||||
|
||||
#+begin_src c :tangle trio_hdf5.h
|
||||
trio_exit_code trio_hdf5_read_nucleus_num(const trio_t* file, uint64_t* num);
|
||||
trio_exit_code trio_hdf5_write_nucleus_num(const trio_t* file, const uint64_t num);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :tangle trio_hdf5.c
|
||||
trio_exit_code trio_hdf5_read_nucleus_num(const trio_t* file, uint64_t* num) {
|
||||
|
||||
assert (file != NULL);
|
||||
assert (num != NULL);
|
||||
|
||||
h5nucleus_t* nucleus = trio_hdf5_read_nucleus((trio_hdf5_t*) file);
|
||||
|
||||
if (nucleus == NULL) {
|
||||
return TRIO_FAILURE;
|
||||
}
|
||||
|
||||
/**/ *num = nucleus->num;
|
||||
|
||||
trio_hdf5_free_nucleus(nucleus);
|
||||
return TRIO_SUCCESS;
|
||||
}
|
||||
|
||||
|
||||
trio_exit_code trio_hdf5_write_nucleus_num(const trio_t* file, const uint64_t num) {
|
||||
|
||||
assert (file != NULL);
|
||||
assert (num > 0L);
|
||||
|
||||
h5nucleus_t* nucleus = trio_hdf5_read_nucleus((trio_hdf5_t*) file);
|
||||
|
||||
assert (nucleus != NULL);
|
||||
|
||||
if (nucleus->num != num) {
|
||||
|
||||
if (nucleus->num != 0) {
|
||||
printf("%ld -> %ld %s \n", num, nucleus->num,
|
||||
"This variable alreasy exists. Overwriting it is not supported");
|
||||
trio_hdf5_free_nucleus(nucleus);
|
||||
return TRIO_FAILURE;
|
||||
}
|
||||
|
||||
nucleus->num = num;
|
||||
|
||||
if (nucleus->charge != NULL) free(nucleus->charge);
|
||||
nucleus->charge = NULL;
|
||||
|
||||
nucleus->charge = (double*) calloc(num, sizeof(double));
|
||||
assert (nucleus->charge != NULL);
|
||||
|
||||
if (nucleus->coord != NULL) free(nucleus->coord );
|
||||
nucleus->coord = NULL;
|
||||
|
||||
nucleus->coord = (double*) calloc(3*num, sizeof(double));
|
||||
assert (nucleus->coord != NULL);
|
||||
|
||||
} else {
|
||||
nucleus->num = num;
|
||||
}
|
||||
|
||||
trio_exit_code rc = trio_hdf5_write_nucleus((trio_hdf5_t*) file, nucleus);
|
||||
assert (rc == TRIO_SUCCESS);
|
||||
|
||||
trio_hdf5_free_nucleus(nucleus);
|
||||
|
||||
return TRIO_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
*** Read/Write the coord attribute
|
||||
|
||||
@ -1102,19 +1302,19 @@ trio_exit_code trio_hdf5_free_nucleus(h5nucleus_t* nucleus) {
|
||||
|
||||
#+begin_src c :tangle trio_hdf5.h
|
||||
trio_exit_code trio_hdf5_read_nucleus_coord(const trio_t* file, double* coord);
|
||||
// TODO
|
||||
//trio_exit_code trio_hdf5_write_nucleus_coord(const trio_t* file, const double* coord);
|
||||
trio_exit_code trio_hdf5_write_nucleus_coord(const trio_t* file, const double* coord);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :tangle trio_hdf5.c
|
||||
trio_exit_code trio_hdf5_read_nucleus_coord(const trio_t* file, double* coord) {
|
||||
|
||||
assert (file != NULL);
|
||||
assert (coord != NULL);
|
||||
|
||||
h5nucleus_t* nucleus = trio_hdf5_read_nucleus((trio_hdf5_t*) file);
|
||||
|
||||
if (nucleus == NULL) return TRIO_FAILURE;
|
||||
|
||||
assert (coord != NULL);
|
||||
assert (nucleus->coord != NULL);
|
||||
|
||||
for (size_t i=0 ; i<3*nucleus->num ; i++) {
|
||||
coord[i] = nucleus->coord[i];
|
||||
@ -1126,11 +1326,27 @@ trio_exit_code trio_hdf5_read_nucleus_coord(const trio_t* file, double* coord) {
|
||||
|
||||
|
||||
trio_exit_code trio_hdf5_write_nucleus_coord(const trio_t* file, const double* coord) {
|
||||
|
||||
assert (file != NULL);
|
||||
assert (coord != NULL);
|
||||
// TODO
|
||||
return TRIO_FAILURE;
|
||||
|
||||
h5nucleus_t* nucleus = trio_hdf5_read_nucleus((trio_hdf5_t*) file);
|
||||
|
||||
if (nucleus == NULL) return TRIO_FAILURE;
|
||||
assert (nucleus->coord != NULL);
|
||||
|
||||
for (size_t i=0 ; i<3*nucleus->num ; i++) {
|
||||
nucleus->coord[i] = coord[i];
|
||||
}
|
||||
|
||||
trio_exit_code rc = trio_hdf5_write_nucleus((trio_hdf5_t*) file, nucleus);
|
||||
assert (rc == TRIO_SUCCESS);
|
||||
|
||||
trio_hdf5_free_nucleus(nucleus);
|
||||
|
||||
return TRIO_SUCCESS;
|
||||
}
|
||||
|
||||
#+end_src
|
||||
*** TODO Read/Write the charge attribute
|
||||
|
||||
|
345
src/trio_hdf5.c
345
src/trio_hdf5.c
@ -7,6 +7,62 @@
|
||||
|
||||
#include "trio_hdf5.h"
|
||||
|
||||
#define NUCLEUS_GROUP_NAME "nucleus"
|
||||
#define NUCLEUS_NUM_NAME "nucleus_num"
|
||||
#define NUCLEUS_CHARGE_NAME "nucleus_charge"
|
||||
#define NUCLEUS_COORD_NAME "nucleus_coord"
|
||||
|
||||
/*
|
||||
* Currently H5LTread_dataset_ is used instead of this function
|
||||
* but keep it for later if we decide to get rid of the H5LT API
|
||||
*/
|
||||
dset_t* trio_hdf5_read_dset_low(const trio_hdf5_t* file, const char *dset_name, void *buf) {
|
||||
|
||||
assert (file != NULL);
|
||||
assert (dset_name != NULL);
|
||||
assert (buf != NULL);
|
||||
/*
|
||||
* Low-level implementation. Involves dealing with all HDF5 handles and dimensions
|
||||
*/
|
||||
dset_t* dset = (dset_t*) malloc(sizeof(dset_t));
|
||||
assert (dset != NULL);
|
||||
|
||||
dset->dset_id = H5Dopen(file->nucleus_group,
|
||||
dset_name,
|
||||
H5P_DEFAULT);
|
||||
assert (dset->dset_id > 0);
|
||||
/*
|
||||
* Get dataspace, datatype and dimensions
|
||||
* dspace and dtype handles created below have to be closed when not used
|
||||
*/
|
||||
dset->dspace_id = H5Dget_space(dset->dset_id);
|
||||
assert (dset->dspace_id > 0);
|
||||
|
||||
dset->dtype_id = H5Dget_type(dset->dset_id);
|
||||
assert (dset->dtype_id > 0);
|
||||
|
||||
/* Check dimensions. Usefull, but then additional parameters
|
||||
* ranks and dims[] have to be passed to the function
|
||||
int rrank;
|
||||
const int rank = 1;
|
||||
hsize_t dims[1] = {0};
|
||||
rrank = H5Sget_simple_extent_dims(nucleus->h5_charge->dspace_id,
|
||||
dims, NULL);
|
||||
assert (rrank == rank);
|
||||
for (int i=0; i<rank; i++){
|
||||
assert (dims[i] > 0);
|
||||
}
|
||||
*/
|
||||
herr_t status;
|
||||
status = H5Dread(dset->dset_id, dset->dtype_id,
|
||||
H5S_ALL, H5S_ALL, H5P_DEFAULT,
|
||||
buf);
|
||||
assert (status >= 0);
|
||||
|
||||
return dset;
|
||||
|
||||
}
|
||||
|
||||
trio_exit_code trio_hdf5_init(trio_t* file) {
|
||||
|
||||
trio_hdf5_t* f = (trio_hdf5_t*) file;
|
||||
@ -26,18 +82,13 @@ trio_exit_code trio_hdf5_init(trio_t* file) {
|
||||
}
|
||||
|
||||
/* Create groups in the hdf5 file */
|
||||
const char* nucleus_group_name = "nucleus";
|
||||
//const char* electron_group_name = "electron";
|
||||
|
||||
if (f_ishere == 0){
|
||||
f->nucleus_group = H5Gcreate(f->file_id, nucleus_group_name, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
|
||||
//f->electron_group = H5Gcreate(f->file_id, electron_group_name, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
|
||||
f->nucleus_group = H5Gcreate(f->file_id, NUCLEUS_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
|
||||
//f->electron_group = H5Gcreate(f->file_id, ELECTRON_GROUP_NAME, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
|
||||
} else {
|
||||
f->nucleus_group = H5Gopen(f->file_id, nucleus_group_name, H5P_DEFAULT);
|
||||
//f->electron_group = H5Gopen(f->file_id, electron_group_name, H5P_DEFAULT);
|
||||
f->nucleus_group = H5Gopen(f->file_id, NUCLEUS_GROUP_NAME, H5P_DEFAULT);
|
||||
//f->electron_group = H5Gopen(f->file_id, ELECTRON_GROUP_NAME, H5P_DEFAULT);
|
||||
}
|
||||
/* not sure if assert statement here makes sence
|
||||
H5Gcreate will raise its own H5 error if somethings is wrong*/
|
||||
assert (f->nucleus_group > 0L);
|
||||
//assert (f->electron_group > 0L);
|
||||
|
||||
@ -55,6 +106,10 @@ trio_exit_code trio_hdf5_finalize(trio_t* file) {
|
||||
H5Gclose(f->electron_group);
|
||||
f->electron_group = 0;
|
||||
*/
|
||||
|
||||
H5Fclose(f->file_id);
|
||||
f->file_id = 0;
|
||||
|
||||
return TRIO_SUCCESS;
|
||||
}
|
||||
|
||||
@ -70,14 +125,16 @@ h5nucleus_t* trio_hdf5_read_nucleus(const trio_hdf5_t* file) {
|
||||
nucleus->h5_coord = NULL;
|
||||
nucleus->h5_charge = NULL;
|
||||
|
||||
/* Try to open the file. If HDF5 cannot open, return */
|
||||
/* Check that the file was opened/created correctly, return */
|
||||
if (file->file_id < 0) return nucleus;
|
||||
|
||||
/* Quit if the dimensioning attribute is missing in the file */
|
||||
if (H5Aexists(file->nucleus_group, NUCLEUS_NUM_NAME) == 0) return nucleus;
|
||||
|
||||
herr_t status;
|
||||
/* Read the nucleus_num attribute of nucleus group */
|
||||
const char *num_name = "nucleus_num";
|
||||
hid_t num_id;
|
||||
num_id = H5Aopen(file->nucleus_group, num_name, H5P_DEFAULT);
|
||||
num_id = H5Aopen(file->nucleus_group, NUCLEUS_NUM_NAME, H5P_DEFAULT);
|
||||
assert (num_id > 0);
|
||||
|
||||
status = H5Aread(num_id, H5T_NATIVE_ULLONG, &(nucleus->num));
|
||||
@ -87,84 +144,150 @@ h5nucleus_t* trio_hdf5_read_nucleus(const trio_hdf5_t* file) {
|
||||
nucleus->charge = (double*) calloc(nucleus->num, sizeof(double));
|
||||
assert (nucleus->charge != NULL);
|
||||
|
||||
/*
|
||||
* High-level H5LT API. No need to deal with dataspaces and datatypes
|
||||
*/
|
||||
/*
|
||||
/* High-level H5LT API. No need to deal with dataspaces and datatypes */
|
||||
status = H5LTread_dataset_double(file->nucleus_group,
|
||||
"nucleus_charge",
|
||||
nucleus->charge)
|
||||
*/
|
||||
/*
|
||||
* Low-level implementation. Involves dealing with all HDF5 handles and dimensions
|
||||
*/
|
||||
nucleus->h5_charge = (dset_t*) malloc(sizeof(dset_t));
|
||||
assert (nucleus->h5_charge != NULL);
|
||||
|
||||
nucleus->h5_charge->dset_id = H5Dopen(file->nucleus_group,
|
||||
"nucleus_charge",
|
||||
H5P_DEFAULT);
|
||||
assert (nucleus->h5_charge->dset_id > 0);
|
||||
/*
|
||||
* Get dataspace, datatype and dimensions
|
||||
* dspace and dtype handles created below have to be closed when not used
|
||||
*/
|
||||
nucleus->h5_charge->dspace_id = H5Dget_space(nucleus->h5_charge->dset_id);
|
||||
assert (nucleus->h5_charge->dspace_id > 0);
|
||||
|
||||
nucleus->h5_charge->dtype_id = H5Dget_type(nucleus->h5_charge->dset_id);
|
||||
assert (nucleus->h5_charge->dtype_id > 0);
|
||||
|
||||
int rrank;
|
||||
const int rank = 1;
|
||||
hsize_t dims[1] = {0};
|
||||
rrank = H5Sget_simple_extent_dims(nucleus->h5_charge->dspace_id,
|
||||
dims, NULL);
|
||||
assert (rrank == rank);
|
||||
for (int i=0; i<rank; i++){
|
||||
assert (dims[i] > 0);
|
||||
}
|
||||
|
||||
status = H5Dread(nucleus->h5_charge->dset_id, nucleus->h5_charge->dtype_id,
|
||||
H5S_ALL, H5S_ALL, H5P_DEFAULT,
|
||||
NUCLEUS_CHARGE_NAME,
|
||||
nucleus->charge);
|
||||
assert (status >= 0);
|
||||
|
||||
/* Allocate and read nucleus_coord array */
|
||||
nucleus->coord = (double*) calloc(3 * nucleus->num, sizeof(double));
|
||||
assert (nucleus->coord != NULL);
|
||||
|
||||
/* High-level H5LT API. No need to deal with dataspaces and datatypes */
|
||||
status = H5LTread_dataset_double(file->nucleus_group,
|
||||
"nucleus_coord",
|
||||
NUCLEUS_COORD_NAME,
|
||||
nucleus->coord);
|
||||
assert (status >= 0);
|
||||
/* Print arrays */
|
||||
/*
|
||||
for (size_t i=0 ; i<nucleus->num ; i++) {
|
||||
printf("%lf \n", nucleus->charge[i]);
|
||||
}
|
||||
|
||||
for (size_t i=0 ; i<3*nucleus->num ; i++) {
|
||||
printf("%lf \n", nucleus->coord[i]);
|
||||
}
|
||||
/* Low-level read. Do not forget to close the associated IDs (dset,dtype,dspace)
|
||||
* when not used anymore, see below. Note how this function is similar to H5LTread_dataset_double
|
||||
*/
|
||||
/*
|
||||
nucleus->h5_coord = trio_hdf5_read_dset_low(file, NUCLEUS_COORD_NAME,
|
||||
nucleus->coord);
|
||||
|
||||
H5Sclose(nucleus->h5_coord->dspace_id);
|
||||
H5Tclose(nucleus->h5_coord->dtype_id);
|
||||
H5Dclose(nucleus->h5_coord->dset_id);
|
||||
*/
|
||||
|
||||
H5Aclose(num_id);
|
||||
H5Sclose(nucleus->h5_charge->dspace_id);
|
||||
H5Tclose(nucleus->h5_charge->dtype_id);
|
||||
H5Dclose(nucleus->h5_charge->dset_id);
|
||||
H5Fclose(file->file_id);
|
||||
|
||||
return nucleus;
|
||||
}
|
||||
|
||||
|
||||
trio_exit_code trio_hdf5_write_nucleus(const trio_hdf5_t* file, h5nucleus_t* nucleus) {
|
||||
assert (nucleus != NULL);
|
||||
|
||||
assert (file != NULL);
|
||||
assert (nucleus != NULL);
|
||||
|
||||
// TODO
|
||||
return TRIO_FAILURE;
|
||||
herr_t status;
|
||||
hid_t dspace, dtype;
|
||||
hid_t attr_id;
|
||||
|
||||
dtype = H5Tcopy(H5T_NATIVE_ULLONG);
|
||||
/* Write the dimensioning variables */
|
||||
if (H5Aexists(file->nucleus_group, NUCLEUS_NUM_NAME) == 0) {
|
||||
dspace = H5Screate(H5S_SCALAR);
|
||||
attr_id = H5Acreate(file->nucleus_group, NUCLEUS_NUM_NAME, dtype, dspace,
|
||||
H5P_DEFAULT, H5P_DEFAULT);
|
||||
assert (attr_id > 0);
|
||||
|
||||
/* High-level routine does not work for some reason
|
||||
* status = H5LTset_attribute_ulong (file->nucleus_group, "nucleus", NUCLEUS_NUM_NAME,
|
||||
* &(nucleus->num), 1);
|
||||
*/
|
||||
} else {
|
||||
attr_id = H5Aopen(file->nucleus_group, NUCLEUS_NUM_NAME, H5P_DEFAULT);
|
||||
assert (attr_id > 0);
|
||||
}
|
||||
|
||||
status = H5Awrite(attr_id, dtype, &(nucleus->num));
|
||||
assert (status >= 0);
|
||||
|
||||
H5Aclose(attr_id);
|
||||
|
||||
/* Write arrays */
|
||||
hid_t dset_id;
|
||||
int charge_rank = 1;
|
||||
const hsize_t charge_dims[1] = {nucleus->num};
|
||||
|
||||
if ( H5LTfind_dataset(file->nucleus_group, NUCLEUS_CHARGE_NAME) != 1) {
|
||||
|
||||
status = H5LTmake_dataset_double (file->nucleus_group, NUCLEUS_CHARGE_NAME,
|
||||
charge_rank, charge_dims, nucleus->charge);
|
||||
assert (status >= 0);
|
||||
|
||||
} else {
|
||||
|
||||
dset_id = H5Dopen(file->nucleus_group, NUCLEUS_CHARGE_NAME, H5P_DEFAULT);
|
||||
assert (dset_id > 0);
|
||||
|
||||
dspace = H5Dget_space(dset_id);
|
||||
assert (dspace > 0);
|
||||
|
||||
dtype = H5Dget_type(dset_id);
|
||||
assert (dtype > 0);
|
||||
|
||||
|
||||
int rrank;
|
||||
hsize_t dims[1] = {0};
|
||||
rrank = H5Sget_simple_extent_dims(dspace,
|
||||
dims, NULL);
|
||||
assert (rrank == charge_rank);
|
||||
// disabling asserts like this allows to overwrite _num variable
|
||||
for (int i=0; i<rrank; i++){
|
||||
assert (dims[i] == charge_dims[i]);
|
||||
}
|
||||
|
||||
status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, nucleus->charge);
|
||||
assert (status >= 0);
|
||||
|
||||
H5Sclose(dspace);
|
||||
H5Tclose(dtype);
|
||||
H5Dclose(dset_id);
|
||||
|
||||
}
|
||||
|
||||
int coord_rank = 2;
|
||||
const hsize_t coord_dims[2] = {nucleus->num, 3};
|
||||
if ( H5LTfind_dataset(file->nucleus_group, NUCLEUS_COORD_NAME) != 1) {
|
||||
status = H5LTmake_dataset_double (file->nucleus_group, NUCLEUS_COORD_NAME,
|
||||
coord_rank, coord_dims, nucleus->coord);
|
||||
assert (status >= 0);
|
||||
|
||||
} else {
|
||||
|
||||
dset_id = H5Dopen(file->nucleus_group, NUCLEUS_COORD_NAME, H5P_DEFAULT);
|
||||
assert (dset_id > 0);
|
||||
|
||||
dspace = H5Dget_space(dset_id);
|
||||
assert (dspace > 0);
|
||||
|
||||
dtype = H5Dget_type(dset_id);
|
||||
assert (dtype > 0);
|
||||
|
||||
|
||||
int rrank;
|
||||
hsize_t dims[2] = {0, 0};
|
||||
rrank = H5Sget_simple_extent_dims(dspace,
|
||||
dims, NULL);
|
||||
assert (rrank == coord_rank);
|
||||
for (int i=0; i<rrank; i++){
|
||||
assert (dims[i] == coord_dims[i]);
|
||||
}
|
||||
|
||||
status = H5Dwrite(dset_id, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, nucleus->coord);
|
||||
assert (status >= 0);
|
||||
|
||||
H5Sclose(dspace);
|
||||
H5Tclose(dtype);
|
||||
H5Dclose(dset_id);
|
||||
|
||||
}
|
||||
|
||||
return TRIO_SUCCESS;
|
||||
}
|
||||
|
||||
trio_exit_code trio_hdf5_free_nucleus(h5nucleus_t* nucleus) {
|
||||
@ -188,14 +311,77 @@ trio_exit_code trio_hdf5_free_nucleus(h5nucleus_t* nucleus) {
|
||||
return TRIO_SUCCESS;
|
||||
}
|
||||
|
||||
trio_exit_code trio_hdf5_read_nucleus_num(const trio_t* file, uint64_t* num) {
|
||||
|
||||
assert (file != NULL);
|
||||
assert (num != NULL);
|
||||
|
||||
h5nucleus_t* nucleus = trio_hdf5_read_nucleus((trio_hdf5_t*) file);
|
||||
|
||||
if (nucleus == NULL) {
|
||||
return TRIO_FAILURE;
|
||||
}
|
||||
|
||||
/**/ *num = nucleus->num;
|
||||
|
||||
trio_hdf5_free_nucleus(nucleus);
|
||||
return TRIO_SUCCESS;
|
||||
}
|
||||
|
||||
|
||||
trio_exit_code trio_hdf5_write_nucleus_num(const trio_t* file, const uint64_t num) {
|
||||
|
||||
assert (file != NULL);
|
||||
assert (num > 0L);
|
||||
|
||||
h5nucleus_t* nucleus = trio_hdf5_read_nucleus((trio_hdf5_t*) file);
|
||||
|
||||
assert (nucleus != NULL);
|
||||
|
||||
if (nucleus->num != num) {
|
||||
|
||||
if (nucleus->num != 0) {
|
||||
printf("%ld -> %ld %s \n", num, nucleus->num,
|
||||
"This variable alreasy exists. Overwriting it is not supported");
|
||||
trio_hdf5_free_nucleus(nucleus);
|
||||
return TRIO_FAILURE;
|
||||
}
|
||||
|
||||
nucleus->num = num;
|
||||
|
||||
if (nucleus->charge != NULL) free(nucleus->charge);
|
||||
nucleus->charge = NULL;
|
||||
|
||||
nucleus->charge = (double*) calloc(num, sizeof(double));
|
||||
assert (nucleus->charge != NULL);
|
||||
|
||||
if (nucleus->coord != NULL) free(nucleus->coord );
|
||||
nucleus->coord = NULL;
|
||||
|
||||
nucleus->coord = (double*) calloc(3*num, sizeof(double));
|
||||
assert (nucleus->coord != NULL);
|
||||
|
||||
} else {
|
||||
nucleus->num = num;
|
||||
}
|
||||
|
||||
trio_exit_code rc = trio_hdf5_write_nucleus((trio_hdf5_t*) file, nucleus);
|
||||
assert (rc == TRIO_SUCCESS);
|
||||
|
||||
trio_hdf5_free_nucleus(nucleus);
|
||||
|
||||
return TRIO_SUCCESS;
|
||||
}
|
||||
|
||||
trio_exit_code trio_hdf5_read_nucleus_coord(const trio_t* file, double* coord) {
|
||||
|
||||
assert (file != NULL);
|
||||
assert (coord != NULL);
|
||||
|
||||
h5nucleus_t* nucleus = trio_hdf5_read_nucleus((trio_hdf5_t*) file);
|
||||
|
||||
if (nucleus == NULL) return TRIO_FAILURE;
|
||||
|
||||
assert (coord != NULL);
|
||||
assert (nucleus->coord != NULL);
|
||||
|
||||
for (size_t i=0 ; i<3*nucleus->num ; i++) {
|
||||
coord[i] = nucleus->coord[i];
|
||||
@ -207,8 +393,23 @@ trio_exit_code trio_hdf5_read_nucleus_coord(const trio_t* file, double* coord) {
|
||||
|
||||
|
||||
trio_exit_code trio_hdf5_write_nucleus_coord(const trio_t* file, const double* coord) {
|
||||
|
||||
assert (file != NULL);
|
||||
assert (coord != NULL);
|
||||
// TODO
|
||||
return TRIO_FAILURE;
|
||||
|
||||
h5nucleus_t* nucleus = trio_hdf5_read_nucleus((trio_hdf5_t*) file);
|
||||
|
||||
if (nucleus == NULL) return TRIO_FAILURE;
|
||||
assert (nucleus->coord != NULL);
|
||||
|
||||
for (size_t i=0 ; i<3*nucleus->num ; i++) {
|
||||
nucleus->coord[i] = coord[i];
|
||||
}
|
||||
|
||||
trio_exit_code rc = trio_hdf5_write_nucleus((trio_hdf5_t*) file, nucleus);
|
||||
assert (rc == TRIO_SUCCESS);
|
||||
|
||||
trio_hdf5_free_nucleus(nucleus);
|
||||
|
||||
return TRIO_SUCCESS;
|
||||
}
|
||||
|
@ -62,8 +62,10 @@ trio_exit_code trio_hdf5_init(trio_t* file);
|
||||
|
||||
trio_exit_code trio_hdf5_finalize(trio_t* file);
|
||||
|
||||
trio_exit_code trio_hdf5_read_nucleus_num(const trio_t* file, uint64_t* num);
|
||||
trio_exit_code trio_hdf5_write_nucleus_num(const trio_t* file, const uint64_t num);
|
||||
|
||||
trio_exit_code trio_hdf5_read_nucleus_coord(const trio_t* file, double* coord);
|
||||
// TODO
|
||||
//trio_exit_code trio_hdf5_write_nucleus_coord(const trio_t* file, const double* coord);
|
||||
trio_exit_code trio_hdf5_write_nucleus_coord(const trio_t* file, const double* coord);
|
||||
|
||||
#endif
|
||||
|
Loading…
Reference in New Issue
Block a user