Scalars OK

ocaml/trexio/read_json.py

@@ -663,6 +663,7 @@ def main():
         data = json.load(f)
         for group in data:
           for element in data[group]:
+             print(f"{group}_{element}")
              if data[group][element][0] == "str":
                   data[group][element][0] = "string"
 

rust/trexio/build.py

@@ -70,7 +70,7 @@ def make_functions():
                  "dim" : "usize",
                  "dim readonly" : "usize",
                  "index" : "usize",
-                 "string" : "string"}
+                 "str" : "str"}
 
    convert_c = { "int": "i64",
                  "int special" : "i64",
@@ -80,7 +80,7 @@ def make_functions():
                  "dim" : "i64",
                  "dim readonly" : "i64",
                  "index" : "i64",
-                 "string" : "string"}
+                 "str" : "str"}
    r = []
 
    for group in data:
@@ -121,10 +121,10 @@ pub fn has_{group_l}_{element_l}(trex_file: File) -> Result<bool, ExitCode> {
             if data[group][element][0] in [ "int", "float", "dim", "index" ]:
                r += [ """
 pub fn read_{group_l}_{element_l}(trex_file: File) -> Result<{type_r}, ExitCode> {
-   let data = unsafe {
-      let data_c: {type_c};
-      let rc = c::trexio_read_{group}_{element}_64(trex_file, &data);
-      data_c.try_into().unwrap();
+   let (rc, data) = unsafe {
+      let mut data_c: {type_c} = 0{type_c};
+      let rc = c::trexio_read_{group}_{element}_64(trex_file, &mut data_c);
+      (rc, data_c.try_into().unwrap())
    };
    rc_return(rc, data)
 }
@@ -137,24 +137,53 @@ pub fn write_{group_l}_{element_l}<T>(trex_file: File, data: T) -> Result<(), Ex
 }
 """
 .replace("{type_c}",type_c)
+.replace("{type_r}",type_r)
 .replace("{group}",group)
 .replace("{group_l}",group_l)
 .replace("{element}",element)
 .replace("{element_l}",element_l) ]
 
-            elif data[group][element][0] in [ "string" ]:
-               pass  # TODO
-
-            elif data[group][element][0] in [ "dim readonly" ]:
+            elif data[group][element][0] in [ "str" ]:
                r += [ """
-pub fn write_{group_l}_{element_l}<T>(trex_file: File, data: T) -> Result<(), ExitCode>
-               where {type_c}: From<T> {
-    let data: {type_c} = data.try_into().unwrap();
-    let rc = unsafe { c::trexio_write_{group}_{element}_64(trex_file, data) };
+pub fn read_{group_l}_{element_l}(trex_file: File, capacity: usize) -> Result<String, ExitCode> {
+   let (rc, data) = unsafe {
+      let mut data_c = String::with_capacity(capacity);
+      let data_c = data_c.as_mut_ptr() as *mut c_char;
+      let rc = c::trexio_read_{group}_{element}(trex_file, data_c, capacity.try_into().unwrap());
+      (rc, String::from_raw_parts(data_c as *mut u8, capacity, capacity))
+   };
+   rc_return(rc, data)
+}
+
+pub fn write_{group_l}_{element_l}(trex_file: File, data: &str) -> Result<(), ExitCode> {
+    let size : i32 = data.len().try_into().unwrap();
+    let data = string_to_c(data);
+    let data = data.as_ptr() as *const c_char;
+    let rc = unsafe { c::trexio_write_{group}_{element}(trex_file, data, size) };
     rc_return(rc, ())
 }
 """
 .replace("{type_c}",type_c)
+.replace("{type_r}",type_r)
+.replace("{group}",group)
+.replace("{group_l}",group_l)
+.replace("{element}",element)
+.replace("{element_l}",element_l) ]
+
+
+            elif data[group][element][0] in [ "dim readonly" ]:
+               r += [ """
+pub fn read_{group_l}_{element_l}(trex_file: File) -> Result<{type_r}, ExitCode> {
+   let (rc, data) = unsafe {
+      let mut data_c: {type_c} = 0{type_c};
+      let rc = c::trexio_read_{group}_{element}_64(trex_file, &mut data_c);
+      (rc, data_c.try_into().unwrap())
+   };
+   rc_return(rc, data)
+}
+"""
+.replace("{type_r}",type_r)
+.replace("{type_c}",type_c)
 .replace("{group}",group)
 .replace("{group_l}",group_l)
 .replace("{element}",element)

rust/trexio/src/lib.rs

@@ -24,8 +24,8 @@ fn rc_return<T>(rc : c::trexio_exit_code, result: T) -> Result<T,ExitCode> {
     }
 }
 
-fn file_name_to_c(file_name: &str) -> std::ffi::CString {
-    std::ffi::CString::new(file_name).unwrap()
+fn string_to_c(s: &str) -> std::ffi::CString {
+    std::ffi::CString::new(s).unwrap()
 }
 
 
@@ -33,7 +33,7 @@ fn file_name_to_c(file_name: &str) -> std::ffi::CString {
 
 
 pub fn open(file_name: &str, mode: char, back_end: BackEnd) -> Result<File, ExitCode> {
-    let file_name_c = file_name_to_c(file_name);
+    let file_name_c = string_to_c(file_name);
     let file_name_c = file_name_c.as_ptr() as *const c_char;
     let mode = mode as c_char;
     let back_end = back_end.to_c();
@@ -49,7 +49,7 @@ pub fn close(file: File) -> Result<(), ExitCode> {
 }
 
 pub fn inquire(file_name: &str) -> Result<bool, ExitCode> {
-    let file_name_c = file_name_to_c(file_name);
+    let file_name_c = string_to_c(file_name);
     let file_name_c = file_name_c.as_ptr() as *const c_char;
     let rc = unsafe { c::trexio_inquire(file_name_c) };
     match ExitCode::from(rc) {

rust/trexio/src/test.rs

@@ -53,7 +53,7 @@ pub fn test_write(file_name: &str, back_end: BackEnd) {
           "H       ",
           "H       " ];
     let mut label = label.concat();
-    let sym_str = b"B3U with some comments";
+    let sym_str = "B3U with some comments";
 
 
     println!("{}", file_name);
@@ -70,11 +70,13 @@ pub fn test_write(file_name: &str, back_end: BackEnd) {
 
     trexio::write_nucleus_num(trex_file, nucleus_num).unwrap();
     trexio::write_nucleus_charge(trex_file, charge).unwrap();
+    trexio::write_nucleus_point_group(trex_file, sym_str).unwrap();
+    /*
+    trexio::write_nucleus_coord(trex_file, coord).unwrap();
+    trexio::write_nucleus_label(trex_file, label).unwrap();
+    */
 
 /*
-    let rc = unsafe { trexio_write_nucleus_coord(trex_file, coord.as_ptr() as *const f64) };
-    assert!(rc == TREXIO_SUCCESS);
-
     let rc = unsafe { trexio_write_nucleus_label(trex_file, label.as_ptr(), label[0].len().try_into().unwrap()) };
     assert!(rc == TREXIO_SUCCESS);