Using methods

rust/trexio/build.py

@@ -81,13 +81,15 @@ def make_functions():
                  "dim readonly" : "i64",
                  "index" : "i64",
                  "str" : "str"}
-   r = []
+
+   r = ["""
+impl File {""" ]
 
    for group in data:
       group_l = group.lower()
       r += [ """
-pub fn has_{group_l}(trex_file: File) -> Result<bool, ExitCode> {
+pub fn has_{group_l}(&self) -> Result<bool, ExitCode> {
-    let rc = unsafe { c::trexio_has_{group}(trex_file) };
+    let rc = unsafe { c::trexio_has_{group}(self.ptr) };
     match rc {
         c::TREXIO_SUCCESS   =>  Ok(true),
         c::TREXIO_HAS_NOT   =>  Ok(false),
@@ -102,8 +104,8 @@ pub fn has_{group_l}(trex_file: File) -> Result<bool, ExitCode> {
          type_r = convert_r[data[group][element][0]]
          element_l = element.lower()
          r += [ """
-pub fn has_{group_l}_{element_l}(trex_file: File) -> Result<bool, ExitCode> {
+pub fn has_{group_l}_{element_l}(&self) -> Result<bool, ExitCode> {
-    let rc = unsafe { c::trexio_has_{group}_{element}(trex_file) };
+    let rc = unsafe { c::trexio_has_{group}_{element}(self.ptr) };
     match rc {
         c::TREXIO_SUCCESS   =>  Ok(true),
         c::TREXIO_HAS_NOT   =>  Ok(false),
@@ -120,18 +122,18 @@ pub fn has_{group_l}_{element_l}(trex_file: File) -> Result<bool, ExitCode> {
          if data[group][element][1] == []:
             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> {
+pub fn read_{group_l}_{element_l}(&self) -> Result<{type_r}, ExitCode> {
    let mut data_c: {type_c} = 0{type_c};
    let (rc, data) = unsafe {
-      let rc = c::trexio_read_{group}_{element}_64(trex_file, &mut data_c);
+      let rc = c::trexio_read_{group}_{element}_64(self.ptr, &mut data_c);
       (rc, data_c.try_into().expect("try_into failed in read_{group_l}_{element_l}"))
    };
    rc_return(rc, data)
 }
 
-pub fn write_{group_l}_{element_l}(trex_file: File, data: {type_r}) -> Result<(), ExitCode> {
+pub fn write_{group_l}_{element_l}(&self, data: {type_r}) -> Result<(), ExitCode> {
     let data: {type_c} = data.try_into().expect("try_into failed in write_{group_l}_{element_l}");
-    let rc = unsafe { c::trexio_write_{group}_{element}_64(trex_file, data) };
+    let rc = unsafe { c::trexio_write_{group}_{element}_64(self.ptr, data) };
     rc_return(rc, ())
 }
 """
@@ -144,21 +146,21 @@ pub fn write_{group_l}_{element_l}(trex_file: File, data: {type_r}) -> Result<()
 
             elif data[group][element][0] in [ "str" ]:
                r += [ """
-pub fn read_{group_l}_{element_l}(trex_file: File, capacity: usize) -> Result<String, ExitCode> {
+pub fn read_{group_l}_{element_l}(&self, capacity: usize) -> Result<String, ExitCode> {
    let mut data_c = String::with_capacity(capacity);
    let data_c = data_c.as_mut_ptr() as *mut c_char;
    let (rc, data) = unsafe {
-      let rc = c::trexio_read_{group}_{element}(trex_file, data_c, capacity.try_into().expect("try_into failed in read_{group_l}_{element_l}"));
+      let rc = c::trexio_read_{group}_{element}(self.ptr, data_c, capacity.try_into().expect("try_into failed in read_{group_l}_{element_l}"));
       (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> {
+pub fn write_{group_l}_{element_l}(&self, data: &str) -> Result<(), ExitCode> {
     let size : i32 = data.len().try_into().expect("try_into failed in write_{group_l}_{element_l}");
     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) };
+    let rc = unsafe { c::trexio_write_{group}_{element}(self.ptr, data, size) };
     rc_return(rc, ())
 }
 """
@@ -172,10 +174,10 @@ pub fn write_{group_l}_{element_l}(trex_file: File, data: &str) -> Result<(), Ex
 
             elif data[group][element][0] in [ "dim readonly" ]:
                r += [ """
-pub fn read_{group_l}_{element_l}(trex_file: File) -> Result<{type_r}, ExitCode> {
+pub fn read_{group_l}_{element_l}(&self) -> Result<{type_r}, ExitCode> {
    let mut data_c: {type_c} = 0{type_c};
    let (rc, data) = unsafe {
-      let rc = c::trexio_read_{group}_{element}_64(trex_file, &mut data_c);
+      let rc = c::trexio_read_{group}_{element}_64(self.ptr, &mut data_c);
       (rc, data_c.try_into().expect("try_into failed in read_{group_l}_{element_l}"))
    };
    rc_return(rc, data)
@@ -192,13 +194,13 @@ pub fn read_{group_l}_{element_l}(trex_file: File) -> Result<{type_r}, ExitCode>
          else:
 
             if data[group][element][0] in [ "int", "float", "dim", "index" ]:
-               t = [ """pub fn read_{group_l}_{element_l}(trex_file: File) -> Result<Vec<{type_r}>, ExitCode> {
+               t = [ """pub fn read_{group_l}_{element_l}(&self) -> Result<Vec<{type_r}>, ExitCode> {
   let size = 1;""" ]
                t_prime = []
                for dim in data[group][element][1]:
                    try:    # A dimensioning variable
                      dim_group, dim_element = dim.split('.')
-                     t_prime += [f"  let size = size * read_{dim_group}_{dim_element}(trex_file)?;" ]
+                     t_prime += [f"  let size = size * self.read_{dim_group}_{dim_element}()?;" ]
                    except: # Only an integer
                      t_prime += [f"  let size = size * {dim};"]
                t += t_prime
@@ -206,7 +208,7 @@ pub fn read_{group_l}_{element_l}(trex_file: File) -> Result<{type_r}, ExitCode>
    let data: Vec<{type_r}> = Vec::with_capacity(size);
    let data_c = data.as_ptr() as *mut {type_c};
    let (rc, data) = unsafe {
-      let rc = c::trexio_read_safe_{group}_{element}_64(trex_file, data_c, size.try_into().expect("try_into failed in read_{group}_{element}"));
+      let rc = c::trexio_read_safe_{group}_{element}_64(self.ptr, data_c, size.try_into().expect("try_into failed in read_{group}_{element}"));
       (rc, data)
    };
    rc_return(rc, data)
@@ -221,10 +223,10 @@ pub fn read_{group_l}_{element_l}(trex_file: File) -> Result<{type_r}, ExitCode>
 .replace("{element_l}",element_l) ]
 
                r += [ """
-pub fn write_{group_l}_{element_l}(trex_file: File, data: Vec<{type_r}>) -> Result<(), ExitCode> {
+pub fn write_{group_l}_{element_l}(&self, data: Vec<{type_r}>) -> Result<(), ExitCode> {
     let size: i64 = data.len().try_into().expect("try_into failed in write_{group_l}_{element_l}");
     let data = data.as_ptr() as *const {type_c};
-    let rc = unsafe { c::trexio_write_safe_{group}_{element}_64(trex_file, data, size) };
+    let rc = unsafe { c::trexio_write_safe_{group}_{element}_64(self.ptr, data, size) };
     rc_return(rc, ())
 }
 """
@@ -236,13 +238,13 @@ pub fn write_{group_l}_{element_l}(trex_file: File, data: Vec<{type_r}>) -> Resu
 .replace("{element_l}",element_l) ]
 
             elif data[group][element][0] in [ "str" ]:
-               t = [ """pub fn read_{group_l}_{element_l}(trex_file: File, capacity: usize) -> Result<Vec<String>, ExitCode> {
+               t = [ """pub fn read_{group_l}_{element_l}(&self, capacity: usize) -> Result<Vec<String>, ExitCode> {
   let size = 1;""" ]
                t_prime = []
                for dim in data[group][element][1]:
                    try:    # A dimensioning variable
                      dim_group, dim_element = dim.split('.')
-                     t_prime += [f"  let size = size * read_{dim_group}_{dim_element}(trex_file)?;" ]
+                     t_prime += [f"  let size = size * self.read_{dim_group}_{dim_element}()?;" ]
                    except: # Only an integer
                      t_prime += [f"  let size = size * {dim};"]
                t += t_prime
@@ -251,7 +253,7 @@ pub fn write_{group_l}_{element_l}(trex_file: File, data: Vec<{type_r}>) -> Resu
    let data_c = data.as_ptr() as *mut *mut c_char;
       
    let (rc, data) = unsafe {
-      let rc = c::trexio_read_{group}_{element}(trex_file, data_c, capacity.try_into().expect("try_into failed in read_{group}_{element}") );
+      let rc = c::trexio_read_{group}_{element}(self.ptr, data_c, capacity.try_into().expect("try_into failed in read_{group}_{element}") );
       (rc, data)
    };
    rc_return(rc, data)
@@ -266,7 +268,7 @@ pub fn write_{group_l}_{element_l}(trex_file: File, data: Vec<{type_r}>) -> Resu
 .replace("{element_l}",element_l) ]
 
                r += [ """
-pub fn write_{group_l}_{element_l}(trex_file: File, data: Vec<&str>) -> Result<(), ExitCode> {
+pub fn write_{group_l}_{element_l}(&self, data: Vec<&str>) -> Result<(), ExitCode> {
     let mut size = 0;
     for s in data.iter() {
        let l = s.len();
@@ -277,7 +279,7 @@ pub fn write_{group_l}_{element_l}(trex_file: File, data: Vec<&str>) -> Result<(
     let data_c : Vec<*const c_char> = data_c.iter().map(|x| x.as_ptr() as *const c_char).collect::<Vec<_>>();
     let size : i32 = size.try_into().expect("try_into failed in write_{group}_{element}");
     let data_c = data_c.as_ptr() as *mut *const c_char;
-    let rc = unsafe { c::trexio_write_{group}_{element}(trex_file, data_c, size) };
+    let rc = unsafe { c::trexio_write_{group}_{element}(self.ptr, data_c, size) };
     rc_return(rc, ())
 }
 """
@@ -293,6 +295,7 @@ pub fn write_{group_l}_{element_l}(trex_file: File, data: Vec<&str>) -> Result<(
 
 
 
+   r += [ "}" ]
    with open(generated_rs,'w') as f:
       f.write('\n'.join(r))
 

rust/trexio/src/lib.rs

@@ -11,9 +11,6 @@ pub use exit_code::ExitCode;
 pub mod back_end;
 pub use back_end::BackEnd;
 
-/// Type for a TREXIO file
-pub type File = *mut c::trexio_t;
-
 pub const PACKAGE_VERSION : &str = unsafe { std::str::from_utf8_unchecked(c::TREXIO_PACKAGE_VERSION) };
 
 fn rc_return<T>(rc : c::trexio_exit_code, result: T) -> Result<T,ExitCode> {
@@ -30,8 +27,14 @@ fn string_to_c(s: &str) -> std::ffi::CString {
 
 
 
+/// Type for a TREXIO file
+pub struct File {
+    ptr: *mut c::trexio_t,
+}
 
 
+impl File {
+
     pub fn open(file_name: &str, mode: char, back_end: BackEnd) -> Result<File, ExitCode> {
         let file_name_c = string_to_c(file_name);
         let file_name_c = file_name_c.as_ptr() as *const c_char;
@@ -40,11 +43,11 @@ pub fn open(file_name: &str, mode: char, back_end: BackEnd) -> Result<File, Exit
         let rc: *mut c::trexio_exit_code = &mut c::TREXIO_SUCCESS.clone();
         let result = unsafe { c::trexio_open(file_name_c, mode, back_end, rc) };
         let rc = unsafe { *rc };
-    rc_return(rc, result)
+        rc_return(rc, File { ptr: result })
     }
 
-pub fn close(file: File) -> Result<(), ExitCode> {
+    pub fn close(self) -> Result<(), ExitCode> {
-    let rc = unsafe { c::trexio_close(file) };
+        let rc = unsafe { c::trexio_close(self.ptr) };
         rc_return(rc, ())
     }
 
@@ -59,7 +62,7 @@ pub fn inquire(file_name: &str) -> Result<bool, ExitCode> {
         }
     }
 
-
+}
 include!("generated.rs");
 
 

rust/trexio/src/test.rs

@@ -56,32 +56,32 @@ pub fn test_write(file_name: &str, back_end: BackEnd) -> Result<(), trexio::Exit
 
 
     println!("{}", file_name);
-    assert!( ! trexio::inquire(file_name)? );
+    assert!( ! trexio::File::inquire(file_name)? );
 
-    let trex_file = trexio::open(file_name, 'w', back_end)?;
+    let trex_file = trexio::File::open(file_name, 'w', back_end)?;
 
-    assert!( ! trexio::has_nucleus(trex_file)? );
+    assert!( ! trex_file.has_nucleus()? );
-    assert!( ! trexio::has_nucleus_num(trex_file)? );
+    assert!( ! trex_file.has_nucleus_num()? );
-    assert!( ! trexio::has_nucleus_charge(trex_file)? );
+    assert!( ! trex_file.has_nucleus_charge()? );
-    assert!( ! trexio::has_ao_2e_int(trex_file)? );
+    assert!( ! trex_file.has_ao_2e_int()? );
-    assert!( ! trexio::has_ao_2e_int_eri(trex_file)? );
+    assert!( ! trex_file.has_ao_2e_int_eri()? );
-    assert!( ! trexio::has_determinant_list(trex_file)? );
+    assert!( ! trex_file.has_determinant_list()? );
 
-    trexio::write_nucleus_num(trex_file, nucleus_num)?;
+    trex_file.write_nucleus_num(nucleus_num)?;
-    trexio::write_nucleus_charge(trex_file, charge)?;
+    trex_file.write_nucleus_charge(charge)?;
-    trexio::write_nucleus_point_group(trex_file, sym_str)?;
+    trex_file.write_nucleus_point_group(sym_str)?;
-    trexio::write_nucleus_coord(trex_file, coord)?;
+    trex_file.write_nucleus_coord(coord)?;
-    trexio::write_nucleus_label(trex_file, label)?;
+    trex_file.write_nucleus_label(label)?;
-    trexio::write_basis_shell_num(trex_file, basis_shell_num)?;
+    trex_file.write_basis_shell_num(basis_shell_num)?;
-    trexio::write_basis_nucleus_index(trex_file, basis_nucleus_index)?;
+    trex_file.write_basis_nucleus_index(basis_nucleus_index)?;
-    trexio::write_state_id(trex_file, state_id)?;
+    trex_file.write_state_id(state_id)?;
 
-    if ! trexio::has_ao_num(trex_file)? {
+    if ! trex_file.has_ao_num()? {
-        trexio::write_ao_num(trex_file, ao_num)?;
+        trex_file.write_ao_num(ao_num)?;
     }
 
-    if ! trexio::has_mo_num(trex_file)? {
+    if ! trex_file.has_mo_num()? {
-        trexio::write_mo_num(trex_file, mo_num)?;
+        trex_file.write_mo_num(mo_num)?;
     }
 
     let mut energy = Vec::with_capacity(mo_num);
@@ -89,8 +89,8 @@ pub fn test_write(file_name: &str, back_end: BackEnd) -> Result<(), trexio::Exit
         let e: f64 = i as f64 -100.0f64;
         energy.push(e);
     }
-    println!("{:#?}", energy);
+    trex_file.write_mo_energy(energy)?;
 
-    trexio::close(trex_file)
+    trex_file.close()
 
 }