#+TITLE: Front end API #+PROPERTY: comments org #+SETUPFILE: ../../docs/theme.setup # -*- mode: org -*- * Constant file prefixes (not used by generator) :noexport: Prefixes in C contain mainly ~#include~ as well as some ~#define~ and ~typedef~ statements. Prefixes in Fortran contain back-end definitions. #+NAME:header #+begin_src c /* This file was generated from the templator_front.org org-mode file. To generate it, open templator_front.org in Emacs and execute M-x org-babel-tangle */ #+end_src ** C #+begin_src c :tangle prefix_front.h :noweb yes <
> #ifndef TREXIO_H #define TREXIO_H #include #include typedef int32_t trexio_exit_code; #+end_src #+begin_src c :tangle prefix_front.c :noweb yes <
> #ifdef HAVE_CONFIG_H #include "config.h" #endif #include #include #include #include #include #include "trexio.h" #include "trexio_private.h" #include "trexio_s.h" #include "trexio_text.h" #ifdef HAVE_HDF5 #include "trexio_hdf5.h" #endif /* #include "trexio_json.h" ,*/ #+end_src #+begin_src c :tangle prefix_s_front.h :noweb yes <
> #ifndef _TREXIO_S_H #define _TREXIO_S_H #include "trexio.h" #include "trexio_private.h" #include #include #+end_src #+begin_src c :tangle trexio_private.h :noweb yes <
> #ifndef _TREXIO_PRIVATE_H #define _TREXIO_PRIVATE_H #+end_src ** Fortran #+begin_src f90 :tangle prefix_fortran.f90 module trexio use, intrinsic :: iso_c_binding implicit none integer, parameter :: trexio_exit_code = 4 integer, parameter :: trexio_backend = 4 character(kind=c_char), parameter :: TREXIO_DELIM = c_new_line #+end_src ** Python #+begin_src python :tangle prefix_python.py """The Python API of the TREXIO library. This package is a top-level wrapper of the SWIG-generated pytrexio module. """ try: import pytrexio.pytrexio as pytr except ImportError: raise Exception("Could not import pytrexio module from trexio package") # define max length of a string to be read, required for the low-level C routines PYTREXIO_MAX_STR_LENGTH = 2048 # setuptools do not assign __version__ variable to the trexio package, so we set it manually from os import path __trexio_path__ = path.dirname(path.abspath(__file__)) with open(path.join(path.join(__trexio_path__, 'pytrexio'), '_version.py')) as version_file: __version__ = version_file.read().split('"')[1] __trexio_path__ = None #+end_src * Coding conventions - integer types will be defined using types given in ~stdint.h~ - pointers are always initialized to ~NULL~ - when memory is freed, the pointer is set to ~NULL~ - ~assert.h~ should be used extensively - variable names are in lower case - ~#define~ constants are in upper case - structs are suffixed by ~_s~ - types are suffixed by ~_t~ - API calls return ~trexio_exit_code~ (except for ~trexio_open~ function) ** Memory allocation Memory allocation of structures can be facilitated by using the following macro, which ensures that the size of the allocated object is the same as the size of the data type pointed by the pointer. #+begin_src c :tangle trexio_private.h #define MALLOC(T) (T*) malloc (sizeof(T)) #define CALLOC(N,T) (T*) calloc ( (N) , sizeof(T) ) #+end_src When a pointer is freed, it should be set to ~NULL~. This can be facilitated by the use of the following macro: #+begin_src c :tangle trexio_private.h #define FREE(X) { free(X) ; (X)=NULL; } #+end_src The maximum string size for the filenames is 4096 characters. #+begin_src c :tangle trexio_private.h #define TREXIO_MAX_FILENAME_LENGTH 4096 #+end_src * Front end All calls to TREXIO are thread-safe. TREXIO front end is modular, which simplifies implementation of new back ends. ** Error handling #+NAME: table-exit-codes | Macro | Code | Description | |------------------------------+------+----------------------------------------| | ~TREXIO_FAILURE~ | -1 | 'Unknown failure' | | ~TREXIO_SUCCESS~ | 0 | 'Success' | | ~TREXIO_INVALID_ARG_1~ | 1 | 'Invalid argument 1' | | ~TREXIO_INVALID_ARG_2~ | 2 | 'Invalid argument 2' | | ~TREXIO_INVALID_ARG_3~ | 3 | 'Invalid argument 3' | | ~TREXIO_INVALID_ARG_4~ | 4 | 'Invalid argument 4' | | ~TREXIO_INVALID_ARG_5~ | 5 | 'Invalid argument 5' | | ~TREXIO_END~ | 6 | 'End of file' | | ~TREXIO_READONLY~ | 7 | 'Read-only file' | | ~TREXIO_ERRNO~ | 8 | strerror(errno) | | ~TREXIO_INVALID_ID~ | 9 | 'Invalid ID' | | ~TREXIO_ALLOCATION_FAILED~ | 10 | 'Allocation failed' | | ~TREXIO_HAS_NOT~ | 11 | 'Element absent' | | ~TREXIO_INVALID_NUM~ | 12 | 'Invalid (negative or 0) dimension' | | ~TREXIO_ATTR_ALREADY_EXISTS~ | 13 | 'Attribute already exists' | | ~TREXIO_DSET_ALREADY_EXISTS~ | 14 | 'Dataset already exists' | | ~TREXIO_OPEN_ERROR~ | 15 | 'Error opening file' | | ~TREXIO_LOCK_ERROR~ | 16 | 'Error locking file' | | ~TREXIO_UNLOCK_ERROR~ | 17 | 'Error unlocking file' | | ~TREXIO_FILE_ERROR~ | 18 | 'Invalid file handle' | | ~TREXIO_GROUP_READ_ERROR~ | 19 | 'Error reading group' | | ~TREXIO_GROUP_WRITE_ERROR~ | 20 | 'Error writing group' | | ~TREXIO_ELEM_READ_ERROR~ | 21 | 'Error reading element' | | ~TREXIO_ELEM_WRITE_ERROR~ | 22 | 'Error writing element' | | ~TREXIO_UNSAFE_ARRAY_DIM~ | 23 | 'Access to memory beyond allocated' | | ~TREXIO_ATTR_MISSING~ | 24 | 'Attribute does not exist in the file' | | ~TREXIO_DSET_MISSING~ | 25 | 'Dataset does not exist in the file' | | ~TREXIO_BACK_END_MISSING~ | 26 | 'Requested back end is disabled' | | ~TREXIO_INVALID_STR_LEN~ | 30 | 'Invalid max_str_len' | | ~TREXIO_INT_SIZE_OVERFLOW~ | 31 | 'Possible integer overflow' | # We need to force Emacs not to indent the Python code: # -*- org-src-preserve-indentation: t *IMPORTANT!* The code below has to be executed within Emacs each time a new error code is added to the table above. Otherwise, the codes and the corresponding message are not propagated to the source code. #+begin_src python :var table=table-exit-codes :results drawer """ This script generates the C and Fortran constants for the error codes from the org-mode table. """ result = [ "#+begin_src c :tangle prefix_front.h :exports none" ] for (text, code,_) in table: text=text.replace("~","") result += [ f"#define {text:30s} ((trexio_exit_code) {code:d})" ] result += [ "#+end_src" ] result += [ "" ] result += [ "#+begin_src f90 :tangle prefix_fortran.f90 :exports none" ] for (text, code,_) in table: text=text.replace("~","") result += [ f" integer(trexio_exit_code), parameter :: {text:30s} = {code:d}" ] result += [ "#+end_src" ] result += [ "" ] result += [ "#+begin_src python :tangle prefix_python.py :exports none" ] result += [ "# define TREXIO exit codes" ] for (text, code,_) in table: text=text.replace("~","") result += [ f"{text:30s} = {code:d}" ] result += [ "#+end_src" ] return '\n'.join(result) #+end_src #+RESULTS: :RESULTS: #+begin_src c :tangle prefix_front.h :exports none #define TREXIO_FAILURE ((trexio_exit_code) -1) #define TREXIO_SUCCESS ((trexio_exit_code) 0) #define TREXIO_INVALID_ARG_1 ((trexio_exit_code) 1) #define TREXIO_INVALID_ARG_2 ((trexio_exit_code) 2) #define TREXIO_INVALID_ARG_3 ((trexio_exit_code) 3) #define TREXIO_INVALID_ARG_4 ((trexio_exit_code) 4) #define TREXIO_INVALID_ARG_5 ((trexio_exit_code) 5) #define TREXIO_END ((trexio_exit_code) 6) #define TREXIO_READONLY ((trexio_exit_code) 7) #define TREXIO_ERRNO ((trexio_exit_code) 8) #define TREXIO_INVALID_ID ((trexio_exit_code) 9) #define TREXIO_ALLOCATION_FAILED ((trexio_exit_code) 10) #define TREXIO_HAS_NOT ((trexio_exit_code) 11) #define TREXIO_INVALID_NUM ((trexio_exit_code) 12) #define TREXIO_ATTR_ALREADY_EXISTS ((trexio_exit_code) 13) #define TREXIO_DSET_ALREADY_EXISTS ((trexio_exit_code) 14) #define TREXIO_OPEN_ERROR ((trexio_exit_code) 15) #define TREXIO_LOCK_ERROR ((trexio_exit_code) 16) #define TREXIO_UNLOCK_ERROR ((trexio_exit_code) 17) #define TREXIO_FILE_ERROR ((trexio_exit_code) 18) #define TREXIO_GROUP_READ_ERROR ((trexio_exit_code) 19) #define TREXIO_GROUP_WRITE_ERROR ((trexio_exit_code) 20) #define TREXIO_ELEM_READ_ERROR ((trexio_exit_code) 21) #define TREXIO_ELEM_WRITE_ERROR ((trexio_exit_code) 22) #define TREXIO_UNSAFE_ARRAY_DIM ((trexio_exit_code) 23) #define TREXIO_ATTR_MISSING ((trexio_exit_code) 24) #define TREXIO_DSET_MISSING ((trexio_exit_code) 25) #define TREXIO_BACK_END_MISSING ((trexio_exit_code) 26) #define TREXIO_INVALID_STR_LEN ((trexio_exit_code) 30) #define TREXIO_INT_SIZE_OVERFLOW ((trexio_exit_code) 31) #+end_src #+begin_src f90 :tangle prefix_fortran.f90 :exports none integer(trexio_exit_code), parameter :: TREXIO_FAILURE = -1 integer(trexio_exit_code), parameter :: TREXIO_SUCCESS = 0 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_1 = 1 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_2 = 2 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_3 = 3 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_4 = 4 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_5 = 5 integer(trexio_exit_code), parameter :: TREXIO_END = 6 integer(trexio_exit_code), parameter :: TREXIO_READONLY = 7 integer(trexio_exit_code), parameter :: TREXIO_ERRNO = 8 integer(trexio_exit_code), parameter :: TREXIO_INVALID_ID = 9 integer(trexio_exit_code), parameter :: TREXIO_ALLOCATION_FAILED = 10 integer(trexio_exit_code), parameter :: TREXIO_HAS_NOT = 11 integer(trexio_exit_code), parameter :: TREXIO_INVALID_NUM = 12 integer(trexio_exit_code), parameter :: TREXIO_ATTR_ALREADY_EXISTS = 13 integer(trexio_exit_code), parameter :: TREXIO_DSET_ALREADY_EXISTS = 14 integer(trexio_exit_code), parameter :: TREXIO_OPEN_ERROR = 15 integer(trexio_exit_code), parameter :: TREXIO_LOCK_ERROR = 16 integer(trexio_exit_code), parameter :: TREXIO_UNLOCK_ERROR = 17 integer(trexio_exit_code), parameter :: TREXIO_FILE_ERROR = 18 integer(trexio_exit_code), parameter :: TREXIO_GROUP_READ_ERROR = 19 integer(trexio_exit_code), parameter :: TREXIO_GROUP_WRITE_ERROR = 20 integer(trexio_exit_code), parameter :: TREXIO_ELEM_READ_ERROR = 21 integer(trexio_exit_code), parameter :: TREXIO_ELEM_WRITE_ERROR = 22 integer(trexio_exit_code), parameter :: TREXIO_UNSAFE_ARRAY_DIM = 23 integer(trexio_exit_code), parameter :: TREXIO_ATTR_MISSING = 24 integer(trexio_exit_code), parameter :: TREXIO_DSET_MISSING = 25 integer(trexio_exit_code), parameter :: TREXIO_BACK_END_MISSING = 26 integer(trexio_exit_code), parameter :: TREXIO_INVALID_STR_LEN = 30 integer(trexio_exit_code), parameter :: TREXIO_INT_SIZE_OVERFLOW = 31 #+end_src #+begin_src python :tangle prefix_python.py :exports none # define TREXIO exit codes TREXIO_FAILURE = -1 TREXIO_SUCCESS = 0 TREXIO_INVALID_ARG_1 = 1 TREXIO_INVALID_ARG_2 = 2 TREXIO_INVALID_ARG_3 = 3 TREXIO_INVALID_ARG_4 = 4 TREXIO_INVALID_ARG_5 = 5 TREXIO_END = 6 TREXIO_READONLY = 7 TREXIO_ERRNO = 8 TREXIO_INVALID_ID = 9 TREXIO_ALLOCATION_FAILED = 10 TREXIO_HAS_NOT = 11 TREXIO_INVALID_NUM = 12 TREXIO_ATTR_ALREADY_EXISTS = 13 TREXIO_DSET_ALREADY_EXISTS = 14 TREXIO_OPEN_ERROR = 15 TREXIO_LOCK_ERROR = 16 TREXIO_UNLOCK_ERROR = 17 TREXIO_FILE_ERROR = 18 TREXIO_GROUP_READ_ERROR = 19 TREXIO_GROUP_WRITE_ERROR = 20 TREXIO_ELEM_READ_ERROR = 21 TREXIO_ELEM_WRITE_ERROR = 22 TREXIO_UNSAFE_ARRAY_DIM = 23 TREXIO_ATTR_MISSING = 24 TREXIO_DSET_MISSING = 25 TREXIO_BACK_END_MISSING = 26 TREXIO_INVALID_STR_LEN = 30 TREXIO_INT_SIZE_OVERFLOW = 31 #+end_src :END: *** Decoding errors The ~trexio_string_of_error~ converts an exit code into a string. The string is assumed to be large enough to contain the error message (typically 128 characters). To decode the error messages, ~trexio_string_of_error~ converts an error code into a string. #+NAME: MAX_STRING_LENGTH : 128 #+begin_src c :tangle prefix_front.h :exports none :noweb yes const char* trexio_string_of_error(const trexio_exit_code error); void trexio_string_of_error_f(const trexio_exit_code error, char result[<>]); #+end_src *IMPORTANT!* The code below has to be executed within Emacs each time a new error code is added to the table above. Otherwise, the codes and the corresponding message are not propagated to the source code. #+NAME:cases #+begin_src python :var table=table-exit-codes :exports none :noweb yes """ This script extracts the text associated with the error codes from the table. """ result = [] for (text, code, message) in table: text = text.replace("~","") message = message.replace("'",'"') result += [ f"""case {text}:\n return {message};\n break;""" ] return '\n'.join(result) #+end_src #+RESULTS: cases #+begin_example case TREXIO_FAILURE: return "Unknown failure"; break; case TREXIO_SUCCESS: return "Success"; break; case TREXIO_INVALID_ARG_1: return "Invalid argument 1"; break; case TREXIO_INVALID_ARG_2: return "Invalid argument 2"; break; case TREXIO_INVALID_ARG_3: return "Invalid argument 3"; break; case TREXIO_INVALID_ARG_4: return "Invalid argument 4"; break; case TREXIO_INVALID_ARG_5: return "Invalid argument 5"; break; case TREXIO_END: return "End of file"; break; case TREXIO_READONLY: return "Read-only file"; break; case TREXIO_ERRNO: return strerror(errno); break; case TREXIO_INVALID_ID: return "Invalid ID"; break; case TREXIO_ALLOCATION_FAILED: return "Allocation failed"; break; case TREXIO_HAS_NOT: return "Element absent"; break; case TREXIO_INVALID_NUM: return "Invalid (negative or 0) dimension"; break; case TREXIO_ATTR_ALREADY_EXISTS: return "Attribute already exists"; break; case TREXIO_DSET_ALREADY_EXISTS: return "Dataset already exists"; break; case TREXIO_OPEN_ERROR: return "Error opening file"; break; case TREXIO_LOCK_ERROR: return "Error locking file"; break; case TREXIO_UNLOCK_ERROR: return "Error unlocking file"; break; case TREXIO_FILE_ERROR: return "Invalid file handle"; break; case TREXIO_GROUP_READ_ERROR: return "Error reading group"; break; case TREXIO_GROUP_WRITE_ERROR: return "Error writing group"; break; case TREXIO_ELEM_READ_ERROR: return "Error reading element"; break; case TREXIO_ELEM_WRITE_ERROR: return "Error writing element"; break; case TREXIO_UNSAFE_ARRAY_DIM: return "Access to memory beyond allocated"; break; case TREXIO_ATTR_MISSING: return "Attribute does not exist in the file"; break; case TREXIO_DSET_MISSING: return "Dataset does not exist in the file"; break; case TREXIO_BACK_END_MISSING: return "Requested back end is disabled"; break; case TREXIO_INVALID_STR_LEN: return "Invalid max_str_len"; break; case TREXIO_INT_SIZE_OVERFLOW: return "Possible integer overflow"; break; #+end_example **** C source code #+begin_src c :tangle prefix_front.c :noweb yes const char* trexio_string_of_error (const trexio_exit_code error) { switch (error) { <> } return "Unknown error"; } void trexio_string_of_error_f (const trexio_exit_code error, char result[<>]) { strncpy(result, trexio_string_of_error(error), <>); } #+end_src **** Fortran interface #+begin_src f90 :tangle prefix_fortran.f90 :noexport :noweb yes interface subroutine trexio_string_of_error (error, string) bind(C, name='trexio_string_of_error_f') use, intrinsic :: iso_c_binding import integer (trexio_exit_code), intent(in), value :: error character, intent(out) :: string(<>) end subroutine trexio_string_of_error end interface #+end_src **** Python interface #+begin_src python :tangle prefix_python.py :noexport class Error(Exception): """Base class for TREXIO errors. Attributes: error: int -- exit code returned by the call to TREXIO library; message: str -- decoded string corresponding to trexio_exit_code. """ def __init__(self, trexio_return_code): self.error = trexio_return_code self.message = string_of_error(trexio_return_code) super().__init__(self.message) def string_of_error(return_code: int) -> str: """Decode the TREXIO exit code. Argument is an integer return code that correspond to one of the TREXIO errors. Returns string that contains description of TREXIO ~return_code~. """ try: error_str = pytr.trexio_string_of_error(return_code) except: raise return error_str #+end_src ** Back ends TREXIO has several back ends: 1) ~TREXIO_HDF5~ relies on extensive use of the HDF5 library and the associated file format. The HDF5 file is binary and tailored to high-performance I/O. This back end is the default one. HDF5 can be compiled with MPI for parallel I/O. Note, that HDF5 has to be downloaded and installed independently of TREXIO, which may cause some obstacles, especially when the user is not allowed to install external software. The produced files usually have ~.h5~ extension. 2) ~TREXIO_TEXT~ relies on basic file I/O in C, namely ~fopen, fclose, fprintf, fscanf~ etc. from ~stdio.h~ library. This back end is not optimized for performance. It is supposed to be used for debug purposes or, for example, when the user wants to modify some data manually within the file. This back end is supposed to work "out-of-the-box" since there are no external dependencies, which might be useful for users that do not have access to HDF5 library. The produced files usually have ~.txt~ extension. Additional back ends can be implemented thanks to the modular nature of the front end. This can be achieved by adding a new ~case~ (corresponding to the desired back end) in the front-end ~switch~. Then the corresponding back-end ~has/read/write~ functions has to be implemented. For example, see the commented lines that correspond to the ~TREXIO_JSON~ back end (not implemented yet). _Note_: It is important to increment the value of TREXIO_INVALID_BACK_END when a new back end is added. Otherwise, it will not be available. *** C #+begin_src c :tangle prefix_front.h typedef int32_t back_end_t; #define TREXIO_HDF5 ( (back_end_t) 0 ) #define TREXIO_TEXT ( (back_end_t) 1 ) #define TREXIO_INVALID_BACK_END ( (back_end_t) 2 ) /*#define TREXIO_JSON ( (back_end_t) 2 )*/ #define TREXIO_DELIM "\n" #+end_src The helper function ~trexio_has_backend~ returns ~true~ if TREXIO compilation includes a back end provided as an argument; ~false~ otherwise. This is useful due to the fact that HDF5 back end can be disabled at configure step. #+begin_src c :tangle prefix_front.h bool trexio_has_backend(back_end_t back_end); #+end_src #+begin_src c :tangle prefix_front.c bool trexio_has_backend(back_end_t back_end) { switch (back_end) { case TREXIO_TEXT: return true; case TREXIO_HDF5: #ifdef HAVE_HDF5 return true; #else return false; #endif } return false; } #+end_src *** Fortran #+begin_src f90 :tangle prefix_fortran.f90 integer(trexio_backend), parameter :: TREXIO_HDF5 = 0 integer(trexio_backend), parameter :: TREXIO_TEXT = 1 ! integer(trexio_backend), parameter :: TREXIO_JSON = 2 integer(trexio_backend), parameter :: TREXIO_INVALID_BACK_END = 2 #+end_src The function below is a Fortran interface for the aforementioned C-compatible ~trexio_has_backend~ function. #+begin_src f90 :tangle prefix_fortran.f90 interface logical function trexio_has_backend (back_end) bind(C) use, intrinsic :: iso_c_binding integer(4), intent(in), value :: back_end end function trexio_has_backend end interface #+end_src *** Python #+begin_src python :tangle prefix_python.py # define TREXIO back ends TREXIO_HDF5 = 0 TREXIO_TEXT = 1 #TREXIO_JSON = 2 TREXIO_INVALID_BACK_END = 2 #+end_src ** Read/write behavior Every time a reading function is called, the data is read from the disk. If data needs to be cached, this is left to the user of the library. Writing to TREXIO files is done with transactions (all-or-nothing effect) in a per-group fashion. File writes are attempted by calling explicitly the write (~TREXIO_HDF5~) or flush (~TREXIO_TEXT~) function, or when the TREXIO file is closed. If writing is impossible because the data is not valid, no data is written. The order in which the data is written is not necessarily consistent with the order in which the function calls were made. The TREXIO files are supposed to be opened by only one program at a time: if the same TREXIO file is modified simultaneously by multiple concurrent programs, the behavior is not specified. ** TREXIO file type ~trexio_s~ is the the main type for TREXIO files, visible to the users of the library. This type is kept opaque, and all modifications to the files will be necessarily done through the use of functions, taking such a type as argument. File creation and opening functions will return /TREXIO file handles/, namely pointers to ~trexio_s~ types. All functions accessing to the TREXIO files will have as a first argument the TREXIO file handle. #+begin_src c :tangle prefix_front.h typedef struct trexio_s trexio_t; #+end_src #+begin_src c :tangle prefix_s_front.h struct trexio_s { char file_name[TREXIO_MAX_FILENAME_LENGTH]; char version[16]; pthread_mutex_t thread_lock; back_end_t back_end; char mode; bool one_based; char padding[6]; /* Ensures the proper alignment of back ends */ }; #+end_src *** TREXIO_File Python class #+begin_src python :tangle basic_python.py class File: """TREXIO File object. General information about the TREXIO file. Parameters: filename: str Is a name of the full path to the TREXIO file. back_end: int One of the currently supported TREXIO back ends. For example, TREXIO_HDF5 (0) or TREXIO_TEXT (1). mode: str One of the currently supported TREXIO open modes. For example, 'r' or 'w'. isOpen: bool Flag indicating whether the current object is still open for I/O pytrexio_s: A PyObject corresponding to SWIG proxy of the trexio_s struct in C. This argument is in fact a TREXIO file handle, which is required for communicating with the C back end. info: dict Dictionary of key-value pairs with additional information about the file. """ def __init__(self, filename, mode='r', back_end=TREXIO_HDF5, pytrexio_s=None, info=None): """This is a TREXIO File constructor.""" self.filename = filename self.mode = mode self.back_end = back_end self.isOpen = False if pytrexio_s is None: self.pytrexio_s = open(filename, mode, back_end) self.isOpen = True else: self.pytrexio_s = pytrexio_s self.isOpen = None self.info = info def close(self): """Close a TREXIO File.""" if self.isOpen: close(self.pytrexio_s) self.isOpen = False else: raise Exception("TREXIO File object has not been opened.") def __del__(self): """This is a TREXIO File destructor.""" if self.isOpen: close(self.pytrexio_s) elif self.isOpen is None: raise Exception("[WIP]: TREXIO file handle provided but what if the file is already closed?") else: pass #+end_src ** Polymorphism of the file handle Polymorphism of the ~trexio_t~ type is handled by ensuring that the corresponding types for all back ends can be safely casted to ~trexio_t~. This is done by making the back-end structs start with ~struct trexio_s~: #+begin_src c struct trexio_back_end_s { trexio_t parent ; /* add below specific back-end data */ } #+end_src ** File opening ~trexio_open~ creates a new TREXIO file or opens existing one. input parameters: 1) ~file_name~ - string containing file name 2) ~mode~ - character containing open mode (see below) - ~'w'~ - (write) creates a new file as READWRITE (overwrite existing file) - ~'r'~ - (read) opens existing file as READONLY 3) ~back_end~ - integer number (or the corresponding global parameter) specifying the back end - ~TREXIO_HDF5~ - for HDF5 back end (integer alternative: 0) - ~TREXIO_TEXT~ - for TEXT back end (integer alternative: 1) output: ~trexio_t~ file handle Note: the ~file_name~ in TEXT back end actually corresponds to the name of the directory where ~.txt~ data files are stored. The actual name of each ~.txt~ file corresponds to the group name provided in ~trex.config~ (e.g. ~nucleus.txt~ for nuclei-related data). These names are populated by the generator.py (i.e. they are hard-coded), which is why the user should tend to avoid renaming the ~.txt~ data files. *** C #+begin_src c :tangle prefix_front.h :exports none trexio_t* trexio_open(const char* file_name, const char mode, const back_end_t back_end, trexio_exit_code* const rc_open); #+end_src #+begin_src c :tangle prefix_front.c trexio_t* trexio_open(const char* file_name, const char mode, const back_end_t back_end, trexio_exit_code* const rc_open) { if (file_name == NULL || file_name[0] == '\0') { if (rc_open != NULL) *rc_open = TREXIO_INVALID_ARG_1; return NULL; } /* Check overflow in file_name */ if (back_end < 0 || back_end >= TREXIO_INVALID_BACK_END) { if (rc_open != NULL) *rc_open = TREXIO_INVALID_ARG_3; return NULL; } if (mode != 'r' && mode != 'w') { if (rc_open != NULL) *rc_open = TREXIO_INVALID_ARG_2; return NULL; } trexio_t* result = NULL; void* result_tmp = NULL; /* Allocate data structures */ switch (back_end) { case TREXIO_TEXT: result_tmp = malloc(sizeof(trexio_text_t)); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 result_tmp = malloc(sizeof(trexio_hdf5_t)); break; #else if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING; return NULL; #endif /* case TREXIO_JSON: result = (trexio_t*) malloc (sizeof(trexio_json_t)); break; ,*/ } result = (trexio_t*) result_tmp; assert (result != NULL); /* TODO: Error handling */ /* Data for the parent type */ strncpy(result->file_name, file_name, TREXIO_MAX_FILENAME_LENGTH); if (result->file_name[TREXIO_MAX_FILENAME_LENGTH-1] != '\0') { if (rc_open != NULL) *rc_open = TREXIO_INVALID_ARG_1; free(result); return NULL; } strncpy(result->version, TREXIO_PACKAGE_VERSION, 16); if (result->version[15] != '\0') { if (rc_open != NULL) *rc_open = TREXIO_FAILURE; free(result); return NULL; } result->back_end = back_end; result->mode = mode; result->one_based = false; // Need to be flipped in Fortran interface int irc = pthread_mutex_init ( &(result->thread_lock), NULL); if (irc != 0) { free(result); return NULL; } assert (irc == 0); trexio_exit_code rc; /* Back end initialization */ rc = TREXIO_OPEN_ERROR; switch (back_end) { case TREXIO_TEXT: rc = trexio_text_init(result); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_init(result); break; #else if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING; return NULL; #endif /* case TREXIO_JSON: rc = trexio_json_init(result); break; ,*/ } if (rc != TREXIO_SUCCESS) { if (rc_open != NULL) *rc_open = TREXIO_OPEN_ERROR; free(result); return NULL; } rc = trexio_has_metadata_package_version(result); if (rc == TREXIO_FAILURE) { if (rc_open != NULL) *rc_open = TREXIO_OPEN_ERROR; free(result); return NULL; } if (rc == TREXIO_HAS_NOT) { switch (back_end) { case TREXIO_TEXT: rc = trexio_text_write_metadata_package_version(result, TREXIO_PACKAGE_VERSION); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_metadata_package_version(result, TREXIO_PACKAGE_VERSION); break; #else if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING; return NULL; #endif /* case TREXIO_JSON: rc = trexio_json_write_metadata_package_version(result, TREXIO_PACKAGE_VERSION); break; ,*/ } } if (rc != TREXIO_SUCCESS) { if (rc_open != NULL) *rc_open = TREXIO_OPEN_ERROR; free(result); return NULL; } /* File locking */ rc = TREXIO_LOCK_ERROR; switch (back_end) { case TREXIO_TEXT: rc = trexio_text_lock(result); break; /* HDF5 v.>=1.10 has file locking activated by default */ case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = TREXIO_SUCCESS; break; #else if (rc_open != NULL) *rc_open = TREXIO_BACK_END_MISSING; return NULL; #endif /* case TREXIO_JSON: rc = trexio_json_lock(result); break; ,*/ } if (rc != TREXIO_SUCCESS) { if (rc_open != NULL) *rc_open = TREXIO_LOCK_ERROR; free(result); return NULL; } if (rc_open != NULL) *rc_open = TREXIO_SUCCESS; return result; } #+end_src *** Fortran #+begin_src f90 :tangle prefix_fortran.f90 interface integer(8) function trexio_open_c (filename, mode, backend, rc_open) bind(C, name="trexio_open") use, intrinsic :: iso_c_binding import character(kind=c_char), dimension(*) :: filename character, intent(in), value :: mode integer(trexio_backend), intent(in), value :: backend integer(trexio_exit_code), intent(out) :: rc_open end function trexio_open_c end interface #+end_src *** Python #+begin_src python :tangle basic_python.py def open(file_name: str, mode: str, back_end: int): """Create TREXIO file or open existing one. Parameters: file_name: str Name of the TREXIO file mode: str One of the currently supported ~open~ modes (e.g. 'w', 'r') back_end: int One of the currently supported TREXIO back ends (e.g. TREXIO_HDF5, TREXIO_TEXT) Return: SWIG object of type trexio_s. Examples: >>> from trexio import open as tr_open >>> trex_file = tr_open("example.h5", "w", TREXIO_HDF5) """ # The new trexio_open function is capable of returning error code which SWIG can append to the output trexio_s file struct # However, if trexio_s* == NULL, then SWIG returns only an error code rc_open instead of a list [trexio_s, rc_open] # Thus, the following try/except sequence is needed try: return_obj = pytr.trexio_open(file_name, mode, back_end) assert return_obj is not None if isinstance(return_obj, int): raise Error(return_obj) else: rc_open = return_obj[1] # this is a sanity check in case the code evolves and SWIG issue is patched if rc_open == TREXIO_SUCCESS: trexio_file = return_obj[0] assert trexio_file is not None except AssertionError: raise Exception(f"Could not open TREXIO file {file_name} using trexio_open function. The return value is None (NULL pointer).") return trexio_file #+end_src *** Zero-based versus one-based arrays of indices Because arrays are zero-based in Fortran, we need to set a flag to know if we need to shift by 1 arrays of indices. #+begin_src c :tangle prefix_front.h :exports none trexio_exit_code trexio_set_one_based(trexio_t* file); #+end_src #+begin_src c :tangle prefix_front.c trexio_exit_code trexio_set_one_based(trexio_t* file) { if (file == NULL) return TREXIO_FILE_ERROR; file->one_based = true; return TREXIO_SUCCESS; } #+end_src #+begin_src f90 :tangle prefix_fortran.f90 interface integer function trexio_set_one_based(trex_file) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file end function trexio_set_one_based end interface #+end_src ** File closing ~trexio_close~ closes an existing ~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_close(trexio_t* file); #+end_src #+begin_src c :tangle prefix_front.c trexio_exit_code trexio_close (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_deinit(file); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_deinit(file); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_deinit(file); break; ,*/ } if (rc != TREXIO_SUCCESS) { FREE(file); return rc; } /* File unlocking */ rc = TREXIO_UNLOCK_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_unlock(file); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = TREXIO_SUCCESS; break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_unlock(file); break; ,*/ } /* Terminate front end */ int irc = pthread_mutex_destroy( &(file->thread_lock) ); free(file); if (irc != 0) return TREXIO_ERRNO; if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } #+end_src *** Fortran #+begin_src f90 :tangle prefix_fortran.f90 interface integer function trexio_close (trex_file) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file end function trexio_close end interface #+end_src *** Python #+begin_src python :tangle basic_python.py def close(trexio_file): """Close TREXIO file. Parameter is a ~trexio_file~ object that has been created by a call to ~open~ function. """ try: rc = pytr.trexio_close(trexio_file) if rc != TREXIO_SUCCESS: raise Error(rc) except: raise #+end_src * Templates for front end ** Description Consider the following block of =trex.json=: #+begin_src python { "nucleus": { "num" : [ "int" , [ ] ] , "charge" : [ "float", [ "nucleus.num" ] ] , "coord" : [ "float", [ "nucleus.num", "3" ] ] , "label" : [ "str" , [ "nucleus.num" ] ] , "point_group" : [ "str" , [ ] ] } } #+end_src ~TREXIO~ is generated automatically by the ~generator.py~ Python script based on the tree-like configuration provided in the =trex.json= file. Because of that, generalized templates can be implemented and re-used. This approach minimizes the number of bugs as compared with manual copy-paste-modify scheme. All templates presented below use the ~$var$~ notation to indicate the variable, which will be replaced by the ~generator.py~. Sometimes the upper case is used, i.e. ~$VAR$~ (for example, in ~#define~ statements). More detailed description of each variable can be found below: | Template variable | Description | Example | |--------------------------------+-----------------------------------------------------+-----------------------| | ~$group$~ | Name of the group | ~nucleus~ | | ~$group_num$~ | Name of the numerical attribute (scalar) | ~nucleus_num~ | | ~$group_str$~ | Name of the string attribute (scalar) | ~nucleus_point_group~ | | ~$group_dset$~ | Name of the dataset (vector/matrix/tensor) | ~nucleus_coord~ | | ~$group_dset_rank$~ | Rank of the dataset | ~2~ | | ~$group_dset_dim$~ | Selected dimension of the dataset | ~nucleus_num~ | | ~$group_dset_dim_list$~ | All dimensions of the dataset | ~{nucleus_num, 3}~ | | ~$group_dset_dtype$~ | Basic type of the dataset (int/float/char) | ~float~ | | ~$group_dset_h5_dtype$~ | Type of the dataset in HDF5 | ~double~ | | ~$group_dset_std_dtype_in$~ | Input type of the dataset in TEXT [fscanf] | ~%lf~ | | ~$group_dset_std_dtype_out$~ | Output type of the dataset in TEXT [fprintf] | ~%24.16e~ | | ~$group_dset_dtype_default$~ | Default datatype of the dataset [C] | ~double/int32_t~ | | ~$group_dset_dtype_single$~ | Single precision datatype of the dataset [C] | ~float/int32_t~ | | ~$group_dset_dtype_double$~ | Double precision datatype of the dataset [C] | ~double/int64_t~ | | ~$group_dset_f_dtype_default$~ | Default datatype of the dataset [Fortran] | ~real(8)/integer(4)~ | | ~$group_dset_f_dtype_single$~ | Single precision datatype of the dataset [Fortran] | ~real(4)/integer(4)~ | | ~$group_dset_f_dtype_double$~ | Double precision datatype of the dataset [Fortran] | ~real(8)/integer(8)~ | | ~$group_dset_f_dims$~ | Dimensions in Fortran | ~(:,:)~ | | ~$group_dset_py_dtype$~ | Standard datatype of the dataset [Python] | ~float/int~ | | ~$default_prec$~ | Default precision for read/write without suffix [C] | ~64/32~ | | ~$is_index$~ | Expands to ~true~ if dataset has a type ~index~ [C] | ~true/false~ | Some of the aforementioned template variables with ~group_dset~ prefix are duplicated with ~group_num~ prefix, e.g. you might find $group_num_dtype_double$ in the templates corresponding to numerical attributes. The expanding values are the same as for ~group_dset~ and thus are not listed in the table above. Note: parent group name is always added to the child objects upon construction of TREXIO (e.g. ~num~ of ~nucleus~ group becomes ~nucleus_num~ and should be accessed accordingly within TREXIO). TREXIO generator parses the =trex.json= file. TREXIO operates with names of variables based on the 1-st (parent group) and 2-nd (child object) levels of =trex.json= . The parsed data is divided in 2 parts: 1) Single attributes. These can be numerical values or strings. 2) Datasets. These can be vectors, matrices or tensors. The types are indicated in =trex.json=. Currently supported data types: int, float and strings. For each of the aforementioned objects, TREXIO provides *has*, *read* and *write* functionality. TREXIO supports I/O with single or double precision for integer and floating point numbers. *Note:* single integer attributes that contain ~num~ in their name (e.g. ~nucleus_num~) are considered dimensioning variables and cannot be negative or 0. An attempt to write negative or 0 value will result in ~TREXIO_INVALID_ARG_2~ exit code. ** Templates for front end has/read/write a single numerical attribute *** Introduction This section concerns API calls related to numerical attributes, namely single value of int/float types. | Function name | Description | Precision | |-------------------------------+----------------------------------------+-----------| | ~trexio_has_$group_num$~ | Check if an attribute exists in a file | --- | | ~trexio_read_$group_num$~ | Read a attribute | Single | | ~trexio_write_$group_num$~ | Write a attribute | Single | | ~trexio_read_$group_num$_32~ | Read a attribute | Single | | ~trexio_write_$group_num$_32~ | Write a attribute | Single | | ~trexio_read_$group_num$_64~ | Read a attribute | Double | | ~trexio_write_$group_num$_64~ | Write a attribute | Double | *** C templates for front end The ~C~ templates that correspond to each of the abovementioned functions can be found below. First parameter is the ~TREXIO~ file handle. Second parameter is the variable to be written/read to/from the ~TREXIO~ file (except for ~trexio_has_~ functions). Suffixes ~_32~ and ~_64~ correspond to API calls dealing with single and double precision, respectively. The basic (non-suffixed) API call on dimensioning variables deals with single precision (see Table above). **** Function declarations #+begin_src c :tangle hrw_attr_num_front.h :exports none trexio_exit_code trexio_has_$group_num$(trexio_t* const file); trexio_exit_code trexio_read_$group_num$(trexio_t* const file, $group_num_dtype_default$* const num); trexio_exit_code trexio_write_$group_num$(trexio_t* const file, const $group_num_dtype_default$ num); trexio_exit_code trexio_read_$group_num$_32(trexio_t* const file, $group_num_dtype_single$* const num); trexio_exit_code trexio_write_$group_num$_32(trexio_t* const file, const $group_num_dtype_single$ num); trexio_exit_code trexio_read_$group_num$_64(trexio_t* const file, $group_num_dtype_double$* const num); trexio_exit_code trexio_write_$group_num$_64(trexio_t* const file, const $group_num_dtype_double$ num); #+end_src **** Source code for double precision functions #+begin_src c :tangle read_attr_num_64_front.c trexio_exit_code trexio_read_$group_num$_64 (trexio_t* const file, $group_num_dtype_double$* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (trexio_has_$group_num$(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_$group_num$(file, num); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_$group_num$(file, num); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_$group_num$(file, num); break; ,*/ } return TREXIO_FAILURE; } #+end_src #+begin_src c :tangle write_attr_num_64_front.c trexio_exit_code trexio_write_$group_num$_64 (trexio_t* const file, const $group_num_dtype_double$ num) { if (file == NULL) return TREXIO_INVALID_ARG_1; //if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_$group_num$(file) == TREXIO_SUCCESS) return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_$group_num$(file, num); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_$group_num$(file, num); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_$group_num$(file, num); break; ,*/ } return TREXIO_FAILURE; } #+end_src **** Source code for single precision functions #+begin_src c :tangle read_attr_num_32_front.c trexio_exit_code trexio_read_$group_num$_32 (trexio_t* const file, $group_num_dtype_single$* const num) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (trexio_has_$group_num$(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; $group_num_dtype_double$ num_64 = 0; trexio_exit_code rc = TREXIO_GROUP_READ_ERROR; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_$group_num$(file, &num_64); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_$group_num$(file, &num_64); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc =trexio_json_read_$group_num$(file, &num_64); break; ,*/ } if (rc != TREXIO_SUCCESS) return rc; *num = ($group_num_dtype_single$) num_64; return TREXIO_SUCCESS; } #+end_src #+begin_src c :tangle write_attr_num_32_front.c trexio_exit_code trexio_write_$group_num$_32 (trexio_t* const file, const $group_num_dtype_single$ num) { if (file == NULL) return TREXIO_INVALID_ARG_1; //if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */ if (trexio_has_$group_num$(file) == TREXIO_SUCCESS) return TREXIO_ATTR_ALREADY_EXISTS; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_$group_num$(file, ($group_num_dtype_double$) num); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_$group_num$(file, ($group_num_dtype_double$) num); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_$group_num$(file, ($group_num_dtype_double$) num); break; ,*/ } return TREXIO_FAILURE; } #+end_src **** Source code for default functions #+begin_src c :tangle read_attr_num_def_front.c trexio_exit_code trexio_read_$group_num$ (trexio_t* const file, $group_num_dtype_default$* const num) { return trexio_read_$group_num$_$default_prec$(file, num); } #+end_src #+begin_src c :tangle write_attr_num_def_front.c trexio_exit_code trexio_write_$group_num$ (trexio_t* const file, const $group_num_dtype_default$ num) { return trexio_write_$group_num$_$default_prec$(file, num); } #+end_src #+begin_src c :tangle has_attr_num_front.c trexio_exit_code trexio_has_$group_num$ (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_$group_num$(file); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_$group_num$(file); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_$group_num$(file); break; ,*/ } return TREXIO_FAILURE; } #+end_src *** Fortran templates for front end The ~Fortran~ templates that provide an access to the ~C~ API calls from Fortran. These templates are based on the use of ~iso_c_binding~. Pointers have to be passed by value. #+begin_src f90 :tangle write_attr_num_64_front_fortran.f90 interface integer function trexio_write_$group_num$_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file $group_num_f_dtype_double$, intent(in), value :: num end function trexio_write_$group_num$_64 end interface #+end_src #+begin_src f90 :tangle read_attr_num_64_front_fortran.f90 interface integer function trexio_read_$group_num$_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file $group_num_f_dtype_double$, intent(out) :: num end function trexio_read_$group_num$_64 end interface #+end_src #+begin_src f90 :tangle write_attr_num_32_front_fortran.f90 interface integer function trexio_write_$group_num$_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file $group_num_f_dtype_single$, intent(in), value :: num end function trexio_write_$group_num$_32 end interface #+end_src #+begin_src f90 :tangle read_attr_num_32_front_fortran.f90 interface integer function trexio_read_$group_num$_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file $group_num_f_dtype_single$, intent(out) :: num end function trexio_read_$group_num$_32 end interface #+end_src #+begin_src f90 :tangle write_attr_num_def_front_fortran.f90 interface integer function trexio_write_$group_num$ (trex_file, num) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file $group_num_f_dtype_default$, intent(in), value :: num end function trexio_write_$group_num$ end interface #+end_src #+begin_src f90 :tangle read_attr_num_def_front_fortran.f90 interface integer function trexio_read_$group_num$ (trex_file, num) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file $group_num_f_dtype_default$, intent(out) :: num end function trexio_read_$group_num$ end interface #+end_src #+begin_src f90 :tangle has_attr_num_front_fortran.f90 interface integer function trexio_has_$group_num$ (trex_file) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file end function trexio_has_$group_num$ end interface #+end_src *** Python templates for front end #+begin_src python :tangle write_attr_num_front.py def write_$group_num$(trexio_file, num_w: $group_num_py_dtype$) -> None: """Write the $group_num$ variable in the TREXIO file. Parameters: trexio_file: TREXIO File object. num_w: int Value of the $group_num$ variable to be written. Raises: - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error. - Exception from some other error (e.g. RuntimeError). """ try: rc = pytr.trexio_write_$group_num$(trexio_file.pytrexio_s, num_w) if rc != TREXIO_SUCCESS: raise Error(rc) except: raise #+end_src #+begin_src python :tangle read_attr_num_front.py def read_$group_num$(trexio_file) -> $group_num_py_dtype$: """Read the $group_num$ variable from the TREXIO file. Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function. Returns: ~num_r~: int Integer value of $group_num$ variable read from ~trexio_file~. Raises: - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error. - Exception from some other error (e.g. RuntimeError). """ try: rc, num_r = pytr.trexio_read_$group_num$(trexio_file.pytrexio_s) if rc != TREXIO_SUCCESS: raise Error(rc) except: raise return num_r #+end_src #+begin_src python :tangle has_attr_num_front.py def has_$group_num$(trexio_file) -> bool: """Check that $group_num$ variable exists in the TREXIO file. Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function. Returns: True if the variable exists, False otherwise Raises: - Exception from trexio.Error class if TREXIO return code ~rc~ is TREXIO_FAILURE and prints the error message using string_of_error. - Exception from some other error (e.g. RuntimeError). """ try: rc = pytr.trexio_has_$group_num$(trexio_file.pytrexio_s) if rc == TREXIO_FAILURE: raise Error(rc) except: raise if rc == TREXIO_SUCCESS: return True else: return False #+end_src ** Templates for front end has/read/write a dataset of numerical data *** Introduction This section concerns API calls related to datasets. | Function name | Description | Precision | |----------------------------------+--------------------------------------+-----------------------------| | ~trexio_has_$group_dset$~ | Check if a dataset exists in a file | --- | | ~trexio_read_$group_dset$~ | Read a dataset in default precision | Double/Single for float/int | | ~trexio_write_$group_dset$~ | Write a dataset in default precision | Double/Single for float/int | | ~trexio_read_safe_$group_dset$~ | Read a bounded dataset | Double | | ~trexio_write_safe_$group_dset$~ | Write a bounded dataset | Double | | ~trexio_read_$group_dset$_32~ | Read a dataset in single precision | Single | | ~trexio_write_$group_dset$_32~ | Write a dataset in single precision | Single | | ~trexio_read_$group_dset$_64~ | Read a dataset in double precision | Double | | ~trexio_write_$group_dset$_64~ | Write a dataset in double precision | Double | *** C templates for front end The C templates that correspond to each of the abovementioned functions can be found below. First parameter is the ~TREXIO~ file handle. Second parameter is the variable to be written/read to/from the ~TREXIO~ file (except for ~trexio_has_~ functions). Suffixes ~_32~ and ~_64~ correspond to API calls dealing with single and double precision, respectively. The basic (non-suffixed) API call on datasets deals with double precision (see Table above). **** Function declarations #+begin_src c :tangle hrw_dset_data_front.h :exports none trexio_exit_code trexio_has_$group_dset$(trexio_t* const file); trexio_exit_code trexio_read_$group_dset$(trexio_t* const file, $group_dset_dtype_default$* const $group_dset$); trexio_exit_code trexio_write_$group_dset$(trexio_t* const file, const $group_dset_dtype_default$* $group_dset$); trexio_exit_code trexio_read_$group_dset$_32(trexio_t* const file, $group_dset_dtype_single$* const $group_dset$); trexio_exit_code trexio_write_$group_dset$_32(trexio_t* const file, const $group_dset_dtype_single$* $group_dset$); trexio_exit_code trexio_read_$group_dset$_64(trexio_t* const file, $group_dset_dtype_double$* const $group_dset$); trexio_exit_code trexio_write_$group_dset$_64(trexio_t* const file, const $group_dset_dtype_double$* $group_dset$); trexio_exit_code trexio_read_safe_$group_dset$(trexio_t* const file, $group_dset_dtype_default$* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_$group_dset$(trexio_t* const file, const $group_dset_dtype_default$* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_$group_dset$_32(trexio_t* const file, $group_dset_dtype_single$* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_$group_dset$_32(trexio_t* const file, const $group_dset_dtype_single$* dset_in, const int64_t dim_in); trexio_exit_code trexio_read_safe_$group_dset$_64(trexio_t* const file, $group_dset_dtype_double$* const dset_out, const int64_t dim_out); trexio_exit_code trexio_write_safe_$group_dset$_64(trexio_t* const file, const $group_dset_dtype_double$* dset_in, const int64_t dim_in); #+end_src **** Source code for double precision functions #+begin_src c :tangle read_dset_data_64_front.c trexio_exit_code trexio_read_$group_dset$_64 (trexio_t* const file, $group_dset_dtype_double$* const $group_dset$) { if (file == NULL) return TREXIO_INVALID_ARG_1; if ($group_dset$ == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_$group_dset$(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t $group_dset_dim$ = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$)); if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM; uint32_t rank = $group_dset_rank$; uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$}; assert(file->back_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_$group_dset$(file, $group_dset$, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_$group_dset$(file, $group_dset$, rank, dims); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_read_$group_dset$(file, $group_dset$, rank, dims); break; ,*/ } if (rc != TREXIO_SUCCESS) return rc; /* Handle index type */ if ($is_index$) { uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_$group_dset$(file, $group_dset$_p, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_$group_dset$(file, $group_dset$_p, rank, dims); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_write_$group_dset$(file, $group_dset$_p, rank, dims); break; ,*/ } /* Handle index type */ if ($is_index$) { FREE($group_dset$_p); } return rc; } #+end_src **** Source code for single precision functions #+begin_src c :tangle read_dset_data_32_front.c trexio_exit_code trexio_read_$group_dset$_32 (trexio_t* const file, $group_dset_dtype_single$* const $group_dset$) { if (file == NULL) return TREXIO_INVALID_ARG_1; if ($group_dset$ == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_$group_dset$(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t $group_dset_dim$ = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$)); if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM; uint32_t rank = $group_dset_rank$; uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$}; uint64_t dim_size = 1; for (uint32_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_read_$group_dset$(file, $group_dset$_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_read_$group_dset$(file, $group_dset$_64, rank, dims); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_read_$group_dset$(file, $group_dset$_64, rank, dims); break; ,*/ } if (rc != TREXIO_SUCCESS){ FREE($group_dset$_64); return rc; } if ($is_index$) { for (uint64_t i=0; iback_end < TREXIO_INVALID_BACK_END); rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_$group_dset$(file, $group_dset$_64, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_$group_dset$(file, $group_dset$_64, rank, dims); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_write_$group_dset$(file, $group_dset$_64, rank, dims); break; ,*/ } FREE($group_dset$_64); if (rc != TREXIO_SUCCESS) return rc; return TREXIO_SUCCESS; } #+end_src **** Source code for memory-safe functions #+NAME:dimCheck #+begin_src c trexio_exit_code rc; int64_t $group_dset_dim$ = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$)); if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM; uint32_t rank = $group_dset_rank$; uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$}; /* The block below is specific to safe API as it checks the boundaries */ uint64_t dim_size = 1; for (uint32_t i=0; i> if (dim_out > (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_$group_dset$_32(file, dset_out); } #+end_src #+begin_src c :tangle write_dset_data_32_safe_front.c :noweb yes trexio_exit_code trexio_write_safe_$group_dset$_32 (trexio_t* const file, const $group_dset_dtype_single$* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS) return TREXIO_DSET_ALREADY_EXISTS; <> if (dim_in > (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_$group_dset$_32(file, dset_in); } #+end_src #+begin_src c :tangle read_dset_data_64_safe_front.c :noweb yes trexio_exit_code trexio_read_safe_$group_dset$_64 (trexio_t* const file, $group_dset_dtype_double$* const dset_out, const int64_t dim_out) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_$group_dset$(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; <> if (dim_out > (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_read_$group_dset$_64(file, dset_out); } #+end_src #+begin_src c :tangle write_dset_data_64_safe_front.c :noweb yes trexio_exit_code trexio_write_safe_$group_dset$_64 (trexio_t* const file, const $group_dset_dtype_double$* dset_in, const int64_t dim_in) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS) return TREXIO_DSET_ALREADY_EXISTS; <> if (dim_in > (int64_t) dim_size) return TREXIO_UNSAFE_ARRAY_DIM; return trexio_write_$group_dset$_64(file, dset_in); } #+end_src **** Source code for default functions #+begin_src c :tangle read_dset_data_safe_def_front.c trexio_exit_code trexio_read_safe_$group_dset$ (trexio_t* const file, $group_dset_dtype_default$* const $group_dset$, const int64_t dim_out) { return trexio_read_safe_$group_dset$_$default_prec$(file, $group_dset$, dim_out); } #+end_src #+begin_src c :tangle write_dset_data_safe_def_front.c trexio_exit_code trexio_write_safe_$group_dset$ (trexio_t* const file, const $group_dset_dtype_default$* $group_dset$, const int64_t dim_in) { return trexio_write_safe_$group_dset$_$default_prec$(file, $group_dset$, dim_in); } #+end_src #+begin_src c :tangle read_dset_data_def_front.c trexio_exit_code trexio_read_$group_dset$ (trexio_t* const file, $group_dset_dtype_default$* const $group_dset$) { return trexio_read_$group_dset$_$default_prec$(file, $group_dset$); } #+end_src #+begin_src c :tangle write_dset_data_def_front.c trexio_exit_code trexio_write_$group_dset$ (trexio_t* const file, const $group_dset_dtype_default$* $group_dset$) { return trexio_write_$group_dset$_$default_prec$(file, $group_dset$); } #+end_src #+begin_src c :tangle has_dset_data_front.c trexio_exit_code trexio_has_$group_dset$ (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_$group_dset$(file); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_$group_dset$(file); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_$group_dset$(file); break; ,*/ } return TREXIO_FAILURE; } #+end_src *** Fortran templates for front end The ~Fortran~ templates that provide an access to the ~C~ API calls from ~Fortran~. These templates are based on the use of ~iso_c_binding~. Pointers have to be passed by value. #+begin_src f90 :tangle write_dset_data_64_front_fortran.f90 interface integer function trexio_write_$group_dset$_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file $group_dset_f_dtype_double$, intent(in) :: dset$group_dset_f_dims$ end function trexio_write_$group_dset$_64 end interface #+end_src #+begin_src f90 :tangle read_dset_data_64_front_fortran.f90 interface integer function trexio_read_$group_dset$_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file $group_dset_f_dtype_double$, intent(out) :: dset$group_dset_f_dims$ end function trexio_read_$group_dset$_64 end interface #+end_src #+begin_src f90 :tangle write_dset_data_32_front_fortran.f90 interface integer function trexio_write_$group_dset$_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file $group_dset_f_dtype_single$, intent(in) :: dset$group_dset_f_dims$ end function trexio_write_$group_dset$_32 end interface #+end_src #+begin_src f90 :tangle read_dset_data_32_front_fortran.f90 interface integer function trexio_read_$group_dset$_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file $group_dset_f_dtype_single$, intent(out) :: dset$group_dset_f_dims$ end function trexio_read_$group_dset$_32 end interface #+end_src #+begin_src f90 :tangle write_dset_data_def_front_fortran.f90 interface integer function trexio_write_$group_dset$ (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file $group_dset_f_dtype_default$, intent(in) :: dset$group_dset_f_dims$ end function trexio_write_$group_dset$ end interface #+end_src #+begin_src f90 :tangle read_dset_data_def_front_fortran.f90 interface integer function trexio_read_$group_dset$ (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file $group_dset_f_dtype_default$, intent(out) :: dset$group_dset_f_dims$ end function trexio_read_$group_dset$ end interface #+end_src #+begin_src f90 :tangle has_dset_data_front_fortran.f90 interface integer function trexio_has_$group_dset$ (trex_file) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file end function trexio_has_$group_dset$ end interface #+end_src *** Python templates for front end #+begin_src python :tangle write_dset_data_front.py def write_$group_dset$(trexio_file, dset_w) -> None: """Write the $group_dset$ array of numbers in the TREXIO file. Parameters: trexio_file: TREXIO File object. dset_w: list OR numpy.ndarray Array of $group_dset$ values to be written. If array data type does not correspond to int64 or float64, the conversion is performed. Raises: - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error. - Exception from some other error (e.g. RuntimeError). """ try: import numpy as np except ImportError: raise Exception("NumPy cannot be imported.") doConversion = False doFlatten = False if not isinstance(dset_w, (list, tuple)): # if input array is not a list or tuple then it is probably a numpy array if isinstance(dset_w, np.ndarray) and (not dset_w.dtype==np.int64 or not dset_w.dtype==np.float64): doConversion = True if len(dset_w.shape) > 1: doFlatten = True if doConversion: dset_64 = np.$group_dset_py_dtype$64(dset_w).flatten() else: dset_flat = np.array(dset_w, dtype=np.$group_dset_py_dtype$64).flatten() else: if doConversion: dset_64 = np.$group_dset_py_dtype$64(dset_w) else: # if input array is a multidimensional list or tuple, we have to convert it try: doFlatten = True ncol = len(dset_w[0]) dset_flat = np.array(dset_w, dtype=np.$group_dset_py_dtype$64).flatten() except TypeError: doFlatten = False pass if doConversion: rc = pytr.trexio_write_safe_$group_dset$_64(trexio_file.pytrexio_s, dset_64) elif doFlatten: rc = pytr.trexio_write_safe_$group_dset$_64(trexio_file.pytrexio_s, dset_flat) else: rc = pytr.trexio_write_safe_$group_dset$_64(trexio_file.pytrexio_s, dset_w) if rc != TREXIO_SUCCESS: raise Error(rc) #+end_src #+begin_src python :tangle read_dset_data_front.py def read_$group_dset$(trexio_file, dim = None, doReshape = None, dtype = None): """Read the $group_dset$ array of numbers from the TREXIO file. Parameters: trexio_file: TREXIO File object. dim (Optional): int Size of the block to be read from the file (i.e. how many items of $group_dset$ will be returned) If None, the function will read all necessary array dimensions from the file. dtype (Optional): type NumPy data type of the output (e.g. np.int32|int16 or np.float32|float16). If specified, the output array will be converted from the default double precision. doReshape (Optional): bool Flag to determine whether the output NumPy array has be reshaped or not. Be default, reshaping is performed based on the dimensions from the ~trex.json~ file. Otherwise, ~shape~ array (list or tuple) is used if provided by the user. Returns: ~dset_64~ if dtype is None or ~dset_converted~ otherwise: numpy.ndarray 1D NumPy array with ~dim~ elements corresponding to $group_dset$ values read from the TREXIO file. Raises: - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error. - Exception from some other error (e.g. RuntimeError). """ try: import numpy as np except ImportError: raise Exception("NumPy cannot be imported.") if doReshape is None: doReshape = True # if dim is not specified, read dimensions from the TREXIO file dims_list = None if dim is None or doReshape: $group_dset_dim$ = read_$group_dset_dim$(trexio_file) dims_list = [$group_dset_dim_list$] dim = 1 for i in range($group_dset_rank$): dim *= dims_list[i] shape = tuple(dims_list) if shape is None and doReshape: raise ValueError("Reshaping failure: shape is None.") try: rc, dset_64 = pytr.trexio_read_safe_$group_dset$_64(trexio_file.pytrexio_s, dim) if rc != TREXIO_SUCCESS: raise Error(rc) except: raise isConverted = False dset_converted = None if dtype is not None: try: assert isinstance(dtype, type) except AssertionError: raise TypeError("dtype argument has to be an instance of the type class (e.g. np.float32).") if not dtype==np.int64 or not dtype==np.float64: try: dset_converted = np.array(dset_64, dtype=dtype) except: raise isConverted = True # additional assert can be added here to check that read_safe functions returns numpy array of proper dimension if doReshape: try: # in-place reshaping did not work so I have to make a copy if isConverted: dset_reshaped = np.reshape(dset_converted, shape, order='C') else: dset_reshaped = np.reshape(dset_64, shape, order='C') except: raise if isConverted: return dset_converted elif doReshape: return dset_reshaped else: return dset_64 #+end_src #+begin_src python :tangle has_dset_data_front.py def has_$group_dset$(trexio_file) -> bool: """Check that $group_dset$ variable exists in the TREXIO file. Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function. Returns: True if the variable exists, False otherwise Raises: - Exception from trexio.Error class if TREXIO return code ~rc~ is TREXIO_FAILURE and prints the error message using string_of_error. - Exception from some other error (e.g. RuntimeError). """ try: rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s) if rc == TREXIO_FAILURE: raise Error(rc) except: raise if rc == TREXIO_SUCCESS: return True else: return False #+end_src ** Templates for front end has/read/write a dataset of sparse data *** Introduction Sparse data structures are used typically for large tensors such as two-electron integrals. For example, in the =trex.json= file sparse arrays appear as for the ~eri~ : #+begin_src python "ao_2e_int" : { "eri" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ] } #+end_src The electron repulsion integral (eri) $\langle ij | kl \rangle$ is represented as a quartet of integers $(i,j,k,l)$ and a floating point value. To store $N$ integrals in the file, we store - An array of quartets of integers - An array of values (floats) Both arrays have the same size, $N$, the number of non-zero integrals. Knowing the maximum dimensions allows to check that the integers are in a valid range, and also lets the library choose the smallest integer representation to compress the storage. Fortran uses 1-based array indexing, while C uses 0-based indexing. Internally, we use a 0-based representation but the Fortran binding does the appropriate conversion when reading or writing. As the number of integrals to store can be prohibitively large, we provide the possibility to read/write the integrals in chunks. So the functions take two extra parameters: - ~offset~ : how many integrals in the file should be skipped when reading. An offset of zero implies to read the first integral. - ~size~ : the number of integrals to read. We provide a function to read a chunk of indices, and a function to read a chunk of values, because some users might want to read only the values of the integrals, or only the indices. *** C templates for front end **** Function declarations #+begin_src c :tangle hrw_dset_sparse_front.h :exports none trexio_exit_code trexio_has_$group_sparse_dset$(trexio_t* const file); trexio_exit_code trexio_read_$group_sparse_dset$(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, int32_t* const index_sparse, double* const value_sparse); trexio_exit_code trexio_read_$group_sparse_dset$_size(trexio_t* const file, int64_t* const size_max); trexio_exit_code trexio_write_$group_sparse_dset$(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse); #+end_src **** Source code for default functions #+begin_src c :tangle read_dset_sparse_front.c trexio_exit_code trexio_read_$group_sparse_dset$(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, int32_t* const index_sparse, double* const value_sparse ) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (offset_file < 0L) return TREXIO_INVALID_ARG_2; if (buffer_size <= 0L) return TREXIO_INVALID_ARG_3; if (index_sparse == NULL) return TREXIO_INVALID_ARG_4; if (value_sparse == NULL) return TREXIO_INVALID_ARG_5; if (trexio_has_$group_sparse_dset$(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; const uint32_t rank = $group_dset_rank$; // To be set by generator : number of indices int64_t size_max; // Max number of integrals (already in the file) trexio_exit_code rc; /* Read the max number of integrals stored in the file */ rc = trexio_read_$group_sparse_dset$_size(file, &size_max); if (rc != TREXIO_SUCCESS) return rc; /* Cannot read more data points than there is already in the file */ if (buffer_size > size_max) return TREXIO_INVALID_ARG_3; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_$group_sparse_dset$(file, offset_file, buffer_size, size_max, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_$group_sparse_dset$(file, offset_file, buffer_size, size_max, index_sparse, value_sparse); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_$group_sparse_dset$(...); break; ,*/ default: return TREXIO_FAILURE; /* Impossible case */ } } #+end_src #+begin_src c :tangle read_dset_sparse_size_front.c trexio_exit_code trexio_read_$group_sparse_dset$_size(trexio_t* const file, int64_t* const size_max) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (trexio_has_$group_sparse_dset$(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_$group_sparse_dset$_size(file, size_max); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_$group_sparse_dset$_size(file, size_max); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_$group_sparse_dset$_size(...); break; ,*/ default: return TREXIO_FAILURE; /* Impossible case */ } } #+end_src #+begin_src c :tangle write_dset_sparse_front.c trexio_exit_code trexio_write_$group_sparse_dset$(trexio_t* const file, const int64_t offset_file, const int64_t buffer_size, const int32_t* index_sparse, const double* value_sparse ) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (offset_file < 0L) return TREXIO_INVALID_ARG_2; if (buffer_size <= 0L) return TREXIO_INVALID_ARG_3; if (index_sparse == NULL) return TREXIO_INVALID_ARG_4; if (value_sparse == NULL) return TREXIO_INVALID_ARG_5; const uint32_t rank = $group_dset_rank$; // To be set by generator : number of indices int64_t size_max=0L; // Max number of integrals (already in the file) trexio_exit_code rc; /* Read the max number of integrals stored in the file */ rc = trexio_read_$group_sparse_dset$_size(file, &size_max); if (rc != TREXIO_SUCCESS && rc != TREXIO_DSET_MISSING) return rc; if (rc == TREXIO_DSET_MISSING) size_max = 0L; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_$group_sparse_dset$(file, offset_file, buffer_size, size_max, index_sparse, value_sparse); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_$group_sparse_dset$(file, offset_file, buffer_size, size_max, index_sparse, value_sparse); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_$group_sparse_dset$(...); break; */ default: return TREXIO_FAILURE; /* Impossible case */ } } #+end_src #+begin_src c :tangle has_dset_sparse_front.c trexio_exit_code trexio_has_$group_sparse_dset$ (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_$group_sparse_dset$(file); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_$group_sparse_dset$(file); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_$group_sparse_dset$(file); break; ,*/ } return TREXIO_FAILURE; } #+end_src *** Fortran templates for front end The ~Fortran~ templates that provide an access to the ~C~ API calls from ~Fortran~. These templates are based on the use of ~iso_c_binding~. Pointers have to be passed by value. #+begin_src f90 :tangle write_dset_sparse_front_fortran.f90 interface integer function trexio_write_$group_sparse_dset$ (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: offset_file integer(8), intent(in), value :: buffer_size integer(4), intent(in) :: index_sparse(*) double precision, intent(in) :: value_sparse(*) end function trexio_write_$group_sparse_dset$ end interface #+end_src #+begin_src f90 :tangle read_dset_sparse_front_fortran.f90 interface integer function trexio_read_$group_sparse_dset$ (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: offset_file integer(8), intent(in), value :: buffer_size integer(4), intent(in) :: index_sparse(*) double precision, intent(out) :: value_sparse(*) end function trexio_read_$group_sparse_dset$ end interface #+end_src #+begin_src f90 :tangle read_dset_sparse_size_front_fortran.f90 interface integer function trexio_read_$group_sparse_dset$_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file integer(8), intent(out) :: size_max end function trexio_read_$group_sparse_dset$_size end interface #+end_src #+begin_src f90 :tangle has_dset_sparse_front_fortran.f90 interface integer function trexio_has_$group_sparse_dset$ (trex_file) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file end function trexio_has_$group_sparse_dset$ end interface #+end_src ** Templates for front end has/read/write a dataset of strings *** Introduction This section concerns API calls related to datasets of strings. | Function name | Description | |-----------------------------+-------------------------------------| | ~trexio_has_$group_dset$~ | Check if a dataset exists in a file | | ~trexio_read_$group_dset$~ | Read a dataset | | ~trexio_write_$group_dset$~ | Write a dataset | *** C templates for front end First parameter is the ~TREXIO~ file handle. Second parameter is the variable to be written/read to/from the ~TREXIO~ file (except for ~trexio_has_~ functions). **** Function declarations #+begin_src c :tangle hrw_dset_str_front.h :exports none trexio_exit_code trexio_has_$group_dset$(trexio_t* const file); trexio_exit_code trexio_read_$group_dset$_low(trexio_t* const file, char* dset_out, const int32_t max_str_len); trexio_exit_code trexio_write_$group_dset$_low(trexio_t* const file, const char* dset_in, const int32_t max_str_len); trexio_exit_code trexio_read_$group_dset$(trexio_t* const file, char** dset_out, const int32_t max_str_len); trexio_exit_code trexio_write_$group_dset$(trexio_t* const file, const char** dset_in, const int32_t max_str_len); #+end_src **** Source code for default functions #+begin_src c :tangle read_dset_str_front.c trexio_exit_code trexio_read_$group_dset$_low (trexio_t* const file, char* dset_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_$group_dset$(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; trexio_exit_code rc; int64_t $group_dset_dim$ = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$)); if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM; uint32_t rank = $group_dset_rank$; uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$}; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_$group_dset$(file, dset_out, rank, dims, (uint32_t) max_str_len); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_$group_dset$(file, dset_out, rank, dims, (uint32_t) max_str_len); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_read_$group_dset$(file, dset_out, rank, dims); break; ,*/ } return TREXIO_FAILURE; } trexio_exit_code trexio_read_$group_dset$ (trexio_t* const file, char** dset_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_$group_dset$(file) != TREXIO_SUCCESS) return TREXIO_DSET_MISSING; assert(file->back_end < TREXIO_INVALID_BACK_END); trexio_exit_code rc; int64_t dset_dim = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_$group_dset_dim$_64(file, &(dset_dim)); if (dset_dim == 0L) return TREXIO_INVALID_NUM; char* str_compiled = CALLOC(dset_dim*(max_str_len+1) + 1, char); if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED; rc = trexio_read_$group_dset$_low(file, str_compiled, max_str_len); if (rc != TREXIO_SUCCESS) { FREE(str_compiled); return rc; } for (uint64_t i=0; i < (uint64_t) dset_dim; i++) { char * pch; pch = i == 0 ? strtok(str_compiled, TREXIO_DELIM) : strtok(NULL, TREXIO_DELIM) ; if (pch == NULL) { FREE(str_compiled); return TREXIO_FAILURE; } strcpy(dset_out[i], ""); strcat(dset_out[i], pch); } FREE(str_compiled); return TREXIO_SUCCESS; } #+end_src #+begin_src c :tangle write_dset_str_front.c trexio_exit_code trexio_write_$group_dset$_low (trexio_t* const file, const char* dset_in, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS) return TREXIO_DSET_ALREADY_EXISTS; trexio_exit_code rc; int64_t $group_dset_dim$ = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$)); if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM; uint32_t rank = $group_dset_rank$; uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$}; assert(file->back_end < TREXIO_INVALID_BACK_END); char* tmp_str = CALLOC(dims[0]*(max_str_len+1), char); if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED; char** dset_str = CALLOC(dims[0], char*); if (dset_str == NULL) { FREE(tmp_str); return TREXIO_ALLOCATION_FAILED; } /* parse the string using strtok */ for(uint64_t i=0; i (size_t) max_str_len) { FREE(dset_str[0]); FREE(dset_str); return TREXIO_INVALID_STR_LEN; } dset_str[i] = tmp_str; strncpy(tmp_str, pch, pch_len); tmp_str += pch_len + 1; } rc = TREXIO_FAILURE; switch (file->back_end) { case TREXIO_TEXT: rc = trexio_text_write_$group_dset$(file, (const char**) dset_str, rank, dims); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 rc = trexio_hdf5_write_$group_dset$(file, (const char**) dset_str, rank, dims); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: rc = trexio_json_write_$group_dset$(file, dset, rank, dims); break; ,*/ } FREE(dset_str[0]); FREE(dset_str); return rc; } trexio_exit_code trexio_write_$group_dset$ (trexio_t* const file, const char** dset_in, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (dset_in == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_$group_dset$(file) == TREXIO_SUCCESS) return TREXIO_DSET_ALREADY_EXISTS; assert(file->back_end < TREXIO_INVALID_BACK_END); trexio_exit_code rc; int64_t dset_dim = 0; /* Error handling for this call is added by the generator */ rc = trexio_read_$group_dset_dim$_64(file, &(dset_dim)); if (dset_dim == 0L) return TREXIO_INVALID_NUM; char* str_compiled = CALLOC(dset_dim*max_str_len + 1, char); if (str_compiled == NULL) return TREXIO_ALLOCATION_FAILED; strcpy(str_compiled, ""); for (uint64_t i=0; i < (uint64_t) dset_dim; i++) { strcat(str_compiled, dset_in[i]); strcat(str_compiled, TREXIO_DELIM); } rc = trexio_write_$group_dset$_low(file, str_compiled, max_str_len); FREE(str_compiled); return rc; } #+end_src #+begin_src c :tangle has_dset_str_front.c trexio_exit_code trexio_has_$group_dset$ (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_$group_dset$(file); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_$group_dset$(file); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_$group_dset$(file); break; ,*/ } return TREXIO_FAILURE; } #+end_src *** Fortran templates for front end The ~Fortran~ templates that provide an access to the ~C~ API calls from ~Fortran~. These templates are based on the use of ~iso_c_binding~. Pointers have to be passed by value. #+begin_src f90 :tangle write_dset_str_front_fortran.f90 interface integer function trexio_write_$group_dset$_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file character, intent(in) :: dset(*) integer(4), intent(in), value :: max_str_len end function trexio_write_$group_dset$_low end interface #+end_src #+begin_src f90 :tangle read_dset_str_front_fortran.f90 interface integer function trexio_read_$group_dset$_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file character, intent(out) :: dset(*) integer(4), intent(in), value :: max_str_len end function trexio_read_$group_dset$_low end interface #+end_src #+begin_src f90 :tangle has_dset_str_front_fortran.f90 interface integer function trexio_has_$group_dset$ (trex_file) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file end function trexio_has_$group_dset$ end interface #+end_src #+begin_src f90 :tangle helper_read_dset_str_front_fortran.fh_90 integer function trexio_read_$group_dset$ (trex_file, dset, max_str_len) implicit none integer(8), intent(in), value :: trex_file integer(4), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) integer(8) :: $group_dset_dim$ integer :: rc rc = trexio_read_$group_dset_dim$_64(trex_file, $group_dset_dim$) if (rc /= TREXIO_SUCCESS) trexio_read_$group_dset$ = rc allocate(str_compiled($group_dset_dim$*(max_str_len+1)+1)) rc = trexio_read_$group_dset$_low(trex_file, str_compiled, max_str_len) if (rc /= TREXIO_SUCCESS) then deallocate(str_compiled) trexio_read_$group_dset$ = rc else call trexio_str2strarray(str_compiled, $group_dset_dim$, max_str_len, dset) deallocate(str_compiled) trexio_read_$group_dset$ = TREXIO_SUCCESS endif end function trexio_read_$group_dset$ #+end_src #+begin_src f90 :tangle helper_write_dset_str_front_fortran.fh_90 integer function trexio_write_$group_dset$ (trex_file, dset, max_str_len) implicit none integer(8), intent(in), value :: trex_file integer(4), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled integer(8) :: $group_dset_dim$ integer :: rc rc = trexio_read_$group_dset_dim$_64(trex_file, $group_dset_dim$) if (rc /= TREXIO_SUCCESS) then trexio_write_$group_dset$ = rc else call trexio_strarray2str(dset, $group_dset_dim$, max_str_len, str_compiled) trexio_write_$group_dset$ = trexio_write_$group_dset$_low(trex_file, str_compiled, max_str_len) endif end function trexio_write_$group_dset$ #+end_src *** Python templates for front end #+begin_src python :tangle write_dset_str_front.py def write_$group_dset$(trexio_file, dset_w: list) -> None: """Write the $group_dset$ array of strings in the TREXIO file. Parameters: trexio_file: TREXIO File object. dset_w: list Array of $group_dset$ strings to be written. Raises: - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error. - Exception from some other error (e.g. RuntimeError). """ max_str_length = len(max(dset_w, key=len)) + 1 try: rc = pytr.trexio_write_$group_dset$(trexio_file.pytrexio_s, dset_w, max_str_length) if rc != TREXIO_SUCCESS: raise Error(rc) except: raise #+end_src #+begin_src python :tangle read_dset_str_front.py def read_$group_dset$(trexio_file, dim = None) -> list: """Read the $group_dset$ array of strings from the TREXIO file. Parameters: trexio_file: TREXIO File object. dim (Optional): int Size of the block to be read from the file (i.e. how many items of $group_dset$ will be returned) If None, the function will read all necessary array dimensions from the file. Returns: ~dset_r~: list 1D list with ~dim~ elements corresponding to $group_dset$ strings read from the TREXIO file. Raises: - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error. - Exception from some other error (e.g. RuntimeError). """ # if dim is not specified, read dimensions from the TREXIO file if dim is None: $group_dset_dim$ = read_$group_dset_dim$(trexio_file) dims_list = [$group_dset_dim_list$] dim = 1 for i in range($group_dset_rank$): dim *= dims_list[i] try: rc, dset_1d_r = pytr.trexio_read_$group_dset$_low(trexio_file.pytrexio_s, PYTREXIO_MAX_STR_LENGTH) if rc != TREXIO_SUCCESS: raise Error(rc) except: raise try: dset_full = dset_1d_r.split(pytr.TREXIO_DELIM) dset_2d_r = [dset_full[i] for i in range(dim) if dset_full[i]] if not dset_2d_r: raise ValueError(f"Output of {read_$group_dset$.__name__} function cannot be an empty list.") except: raise return dset_2d_r #+end_src #+begin_src python :tangle has_dset_str_front.py def has_$group_dset$(trexio_file) -> bool: """Check that $group_dset$ variable exists in the TREXIO file. Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function. Returns: True if the variable exists, False otherwise Raises: - Exception from trexio.Error class if TREXIO return code ~rc~ is TREXIO_FAILURE and prints the error message using string_of_error. - Exception from some other error (e.g. RuntimeError). """ try: rc = pytr.trexio_has_$group_dset$(trexio_file.pytrexio_s) if rc == TREXIO_FAILURE: raise Error(rc) except: raise if rc == TREXIO_SUCCESS: return True else: return False #+end_src ** Templates for front end has/read/write a single string attribute *** Introduction This section concerns API calls related to string attributes. | Function name | Description | |----------------------------+----------------------------------------------| | ~trexio_has_$group_str$~ | Check if a string attribute exists in a file | | ~trexio_read_$group_str$~ | Read a string attribute | | ~trexio_write_$group_str$~ | Write a string attribute | *** C templates for front end **** Function declarations #+begin_src c :tangle hrw_attr_str_front.h :exports none trexio_exit_code trexio_has_$group_str$(trexio_t* const file); trexio_exit_code trexio_read_$group_str$(trexio_t* const file, char* const str_out, const int32_t max_str_len); trexio_exit_code trexio_write_$group_str$(trexio_t* const file, const char* str, const int32_t max_str_len); #+end_src **** Source code for default functions #+begin_src c :tangle read_attr_str_front.c trexio_exit_code trexio_read_$group_str$ (trexio_t* const file, char* const str_out, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str_out == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_$group_str$(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_read_$group_str$(file, str_out, (uint32_t) max_str_len); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_read_$group_str$(file, str_out, (uint32_t) max_str_len); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_read_$group_str$(file, str); break; ,*/ } return TREXIO_FAILURE; } #+end_src #+begin_src c :tangle write_attr_str_front.c trexio_exit_code trexio_write_$group_str$ (trexio_t* const file, const char* str, const int32_t max_str_len) { if (file == NULL) return TREXIO_INVALID_ARG_1; if (str == NULL) return TREXIO_INVALID_ARG_2; if (max_str_len <= 0) return TREXIO_INVALID_ARG_3; if (trexio_has_$group_str$(file) == TREXIO_SUCCESS) return TREXIO_ATTR_ALREADY_EXISTS; size_t len_write = strlen(str); if ((size_t) max_str_len < len_write) return TREXIO_INVALID_STR_LEN; switch (file->back_end) { case TREXIO_TEXT: return trexio_text_write_$group_str$(file, str); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_write_$group_str$(file, str); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_write_$group_str$(file, str); break; ,*/ } return TREXIO_FAILURE; } #+end_src #+begin_src c :tangle has_attr_str_front.c trexio_exit_code trexio_has_$group_str$ (trexio_t* const file) { if (file == NULL) return TREXIO_INVALID_ARG_1; assert(file->back_end < TREXIO_INVALID_BACK_END); switch (file->back_end) { case TREXIO_TEXT: return trexio_text_has_$group_str$(file); break; case TREXIO_HDF5: #ifdef HAVE_HDF5 return trexio_hdf5_has_$group_str$(file); break; #else return TREXIO_BACK_END_MISSING; #endif /* case TREXIO_JSON: return trexio_json_has_$group_str$(file); break; ,*/ } return TREXIO_FAILURE; } #+end_src *** Fortran templates for front end The ~Fortran~ templates that provide an access to the ~C~ API calls from Fortran. These templates are based on the use of ~iso_c_binding~. Pointers have to be passed by value. #+begin_src f90 :tangle write_attr_str_front_fortran.f90 interface integer function trexio_write_$group_str$_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_$group_str$") use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file character, intent(in) :: str(*) integer(4), intent(in), value :: max_str_len end function trexio_write_$group_str$_c end interface #+end_src #+begin_src f90 :tangle read_attr_str_front_fortran.f90 interface integer function trexio_read_$group_str$_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_$group_str$") use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file character, intent(out) :: str(*) integer(4), intent(in), value :: max_str_len end function trexio_read_$group_str$_c end interface #+end_src #+begin_src f90 :tangle has_attr_str_front_fortran.f90 interface integer function trexio_has_$group_str$ (trex_file) bind(C) use, intrinsic :: iso_c_binding integer(8), intent(in), value :: trex_file end function trexio_has_$group_str$ end interface #+end_src #+begin_src f90 :tangle helper_read_attr_str_front_fortran.fh_90 integer function trexio_read_$group_str$ (trex_file, str, max_str_len) implicit none integer(8), intent(in), value :: trex_file integer(4), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_$group_str$ = trexio_read_$group_str$_c(trex_file, str, max_str_len) end function trexio_read_$group_str$ #+end_src #+begin_src f90 :tangle helper_write_attr_str_front_fortran.fh_90 integer function trexio_write_$group_str$ (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none integer(8), intent(in), value :: trex_file integer(4), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c str_c = trim(str) // c_null_char trexio_write_$group_str$ = trexio_write_$group_str$_c(trex_file, str_c, max_str_len) end function trexio_write_$group_str$ #+end_src *** Python templates for front end #+begin_src python :tangle write_attr_str_front.py def write_$group_str$(trexio_file, str_w: str) -> None: """Write the $group_str$ variable in the TREXIO file. Parameters: trexio_file: TREXIO File object. str_w: str String corresponding to the $group_str$ variable to be written. Raises: - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error. - Exception from some other error (e.g. RuntimeError). """ max_str_length = len(str_w) + 1 try: rc = pytr.trexio_write_$group_str$(trexio_file.pytrexio_s, str_w, max_str_length) if rc != TREXIO_SUCCESS: raise Error(rc) except: raise #+end_src #+begin_src python :tangle read_attr_str_front.py def read_$group_str$(trexio_file) -> str: """Read the $group_str$ variable from the TREXIO file. Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function. Returns: ~str_r~: str String corresponding to the $group_str$ variable read from ~trexio_file~. Raises: - Exception from AssertionError if TREXIO return code ~rc~ is different from TREXIO_SUCCESS and prints the error message using trexio_string_of_error. - Exception from some other error (e.g. RuntimeError). """ try: rc, str_r = pytr.trexio_read_$group_str$(trexio_file.pytrexio_s, PYTREXIO_MAX_STR_LENGTH) if rc != TREXIO_SUCCESS: raise Error(rc) except: raise return str_r #+end_src #+begin_src python :tangle has_attr_str_front.py def has_$group_str$(trexio_file) -> bool: """Check that $group_str$ variable exists in the TREXIO file. Parameter is a ~TREXIO File~ object that has been created by a call to ~open~ function. Returns: True if the variable exists, False otherwise Raises: - Exception from trexio.Error class if TREXIO return code ~rc~ is TREXIO_FAILURE and prints the error message using string_of_error. - Exception from some other error (e.g. RuntimeError). """ try: rc = pytr.trexio_has_$group_str$(trexio_file.pytrexio_s) if rc == TREXIO_FAILURE: raise Error(rc) except: raise if rc == TREXIO_SUCCESS: return True else: return False #+end_src * Fortran helper/wrapper functions The function below adapts the original C-based ~trexio_open~ for Fortran. This is needed due to the fact that strings in C are terminated by ~NULL~ character ~\0~ unlike strings in Fortran. Note, that Fortran interface calls the main ~TREXIO~ API, which is written in C. #+begin_src f90 :tangle helper_fortran.f90 contains integer(8) function trexio_open (filename, mode, backend, rc_open) use, intrinsic :: iso_c_binding, only : c_null_char implicit none character(len=*), intent(in) :: filename character, intent(in), value :: mode integer(trexio_backend), intent(in), value :: backend integer(trexio_exit_code), intent(out) :: rc_open character(len=len_trim(filename)+1) :: filename_c integer(trexio_exit_code) :: rc filename_c = trim(filename) // c_null_char trexio_open = trexio_open_c(filename_c, mode, backend, rc_open) if (trexio_open == 0_8 .or. rc_open /= TREXIO_SUCCESS) then return endif rc = trexio_set_one_based(trexio_open) if (rc /= TREXIO_SUCCESS) then rc = trexio_close(trexio_open) trexio_open = 0_8 endif end function trexio_open #+end_src The subroutine below transforms an array of Fortran strings into one big string using ~TREXIO_DELIM~ symbol as a delimeter and adds ~NULL~ character in the end in order to properly pass the desired string to C API. This is needed due to the fact that strings in C are terminated by ~NULL~ character ~\0~. #+begin_src f90 :tangle helper_fortran.f90 subroutine trexio_strarray2str(str_array, max_num_str, max_len_str, str_res) use, intrinsic :: iso_c_binding, only : c_null_char implicit none integer(8), intent(in), value :: max_num_str ! number of elements in strign array integer, intent(in), value :: max_len_str ! maximum length of a string in an array character(len=*), intent(in) :: str_array(*) character(len=:), allocatable, intent(out) :: str_res integer :: i str_res = '' do i = 1, max_num_str str_res = str_res // trim(str_array(i)) // TREXIO_DELIM enddo str_res = str_res // c_null_char end subroutine trexio_strarray2str #+end_src The subroutine below does the reverse tranformation from one big string with delimeters into an array of Fortran strings. #+begin_src f90 :tangle helper_fortran.f90 subroutine trexio_str2strarray(str_flat, max_num_str, max_len_str, str_array) implicit none integer(8), intent(in), value :: max_num_str ! number of elements in strign array integer, intent(in), value :: max_len_str ! maximum length of a string in an array character, intent(in) :: str_flat(*) character(len=*), intent(inout) :: str_array(*) character(len=max_len_str) :: tmp_str integer :: i, j, k, ind, offset integer(8) :: len_flat len_flat = (max_len_str+1)*max_num_str + 1 ind=1 offset=1 do i=1,max_num_str k = 1 tmp_str='' do j=ind,len_flat if (str_flat(j) == TREXIO_DELIM) then ind=j+1 exit endif tmp_str(k:k) = str_flat(j) k = k + 1 enddo str_array(i)=tmp_str offset=ind enddo end subroutine trexio_str2strarray #+end_src The subroutine is a Fortran analogue of ~assert~ in C. It check that the the return code of the TREXIO API call is equal to a given return code. It can optionally print a success message if the two code are identical, i.e. if the ~assert~ statement pass. #+begin_src f90 :tangle helper_fortran.f90 subroutine trexio_assert(trexio_rc, check_rc, success_message) implicit none integer, intent(in), value :: trexio_rc integer, intent(in), value :: check_rc character(len=*), intent(in), optional :: success_message character*(128) :: str if (trexio_rc == check_rc) then if (present(success_message)) write(*,*) success_message else call trexio_string_of_error(trexio_rc, str) print *, trim(str) call exit(1) endif end subroutine trexio_assert #+end_src * File suffixes :noexport: #+begin_src c :tangle suffix_front.h #endif #+end_src #+begin_src c :tangle suffix_s_front.h #endif #+end_src #+begin_src c :tangle trexio_private.h #endif #+end_src #+begin_src f90 :tangle suffix_fortran.f90 end module trexio #+end_src