From 0ad057f77b448b80b7beb6181f6d84074f7daa06 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 11 Oct 2023 13:08:15 +0200
Subject: [PATCH] Fixed string -> str in Jastrow

---
 rust/trexio/build.py   | 66 ++++++++++++++++++++++++++++++++++++++++++
 rust/trexio/src/lib.rs |  6 ----
 trex.org               |  4 +--
 3 files changed, 68 insertions(+), 8 deletions(-)

diff --git a/rust/trexio/build.py b/rust/trexio/build.py
index fe6a94f..1db9df8 100755
--- a/rust/trexio/build.py
+++ b/rust/trexio/build.py
@@ -62,6 +62,25 @@ def make_functions():
    with open(json_file,'r') as f:
       data = json.load(f)
 
+   convert_r = { "int": "i64",
+                 "int special" : "usize",
+                 "float" : "f64",
+                 "float sparse" : "f64",
+                 "float buffered" : "f64",
+                 "dim" : "usize",
+                 "dim readonly" : "usize",
+                 "index" : "usize",
+                 "string" : "string"}
+
+   convert_c = { "int": "i64",
+                 "int special" : "i64",
+                 "float" : "f64",
+                 "float sparse" : "f64",
+                 "float buffered" : "f64",
+                 "dim" : "i64",
+                 "dim readonly" : "i64",
+                 "index" : "i64",
+                 "string" : "string"}
    r = []
 
    for group in data:
@@ -79,6 +98,8 @@ pub fn has_{group_l}(trex_file: File) -> Result<bool, ExitCode> {
 .replace("{group}",group)
 .replace("{group_l}",group_l) ]
       for element in data[group]:
+         type_c = convert_c[data[group][element][0]]
+         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> {
@@ -95,6 +116,51 @@ pub fn has_{group_l}_{element_l}(trex_file: File) -> Result<bool, ExitCode> {
 .replace("{element}",element)
 .replace("{element_l}",element_l) ]
 
+         # Scalar elements
+         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> {
+   let data = unsafe {
+      let data_c: {type_c};
+      let rc = c::trexio_read_{group}_{element}_64(trex_file, &data);
+      data_c.try_into().unwrap();
+   };
+   rc_return(rc, data)
+}
+
+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) };
+    rc_return(rc, ())
+}
+"""
+.replace("{type_c}",type_c)
+.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" ]:
+               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) };
+    rc_return(rc, ())
+}
+"""
+.replace("{type_c}",type_c)
+.replace("{group}",group)
+.replace("{group_l}",group_l)
+.replace("{element}",element)
+.replace("{element_l}",element_l) ]
+
+
 
    with open(generated_rs,'w') as f:
       f.write('\n'.join(r))
diff --git a/rust/trexio/src/lib.rs b/rust/trexio/src/lib.rs
index 673dd91..523a85c 100644
--- a/rust/trexio/src/lib.rs
+++ b/rust/trexio/src/lib.rs
@@ -63,12 +63,6 @@ pub fn inquire(file_name: &str) -> Result<bool, ExitCode> {
 include!("generated.rs");
 
 
-pub fn write_nucleus_num(trex_file: File, data: usize) -> Result<(), ExitCode> {
-    let data: i64 = data.try_into().unwrap();
-    let rc = unsafe { c::trexio_write_nucleus_num_64(trex_file, data) };
-    rc_return(rc, ())
-}
-
 pub fn write_nucleus_charge(trex_file: File, data: Vec<f64>) -> Result<(), ExitCode> {
     let size: i64 = data.len().try_into().unwrap();
     let rc = unsafe { c::trexio_write_safe_nucleus_charge_64(trex_file, data.as_ptr() as *const f64, size) };
diff --git a/trex.org b/trex.org
index 769a172..9d296eb 100644
--- a/trex.org
+++ b/trex.org
@@ -1327,7 +1327,7 @@ power = [
    #+name: jastrow
   | Variable      | Type     | Dimensions          | Description                                                     |
   |---------------+----------+---------------------+-----------------------------------------------------------------|
-  | ~type~        | ~string~ |                     | Type of Jastrow factor: ~CHAMP~ or ~Mu~                         |
+  | ~type~        | ~str~ |                     | Type of Jastrow factor: ~CHAMP~ or ~Mu~                         |
   | ~en_num~      | ~dim~    |                     | Number of Electron-nucleus parameters                           |
   | ~ee_num~      | ~dim~    |                     | Number of Electron-electron parameters                          |
   | ~een_num~     | ~dim~    |                     | Number of Electron-electron-nucleus parameters                  |
@@ -1345,7 +1345,7 @@ power = [
    :results:
    #+begin_src python :tangle trex.json
        "jastrow": {
-                  "type" : [ "string", []                    ]
+                  "type" : [ "str"   , []                    ]
          ,      "en_num" : [ "dim"   , []                    ]
          ,      "ee_num" : [ "dim"   , []                    ]
          ,     "een_num" : [ "dim"   , []                    ]