Automate has functions

rust/trexio/.gitignore

@@ -0,0 +1,5 @@
+Cargo.lock
+src/generated.rs
+target/
+wrapper.h
+

rust/trexio/build.py

@@ -1,7 +1,10 @@
 #!/usr/bin/env python3
+import json
 
 json_file = "../../trex.json"
 trexio_h = "../../include/trexio.h"
+wrapper_h = "wrapper.h"
+generated_rs = "src/generated.rs"
 
 def check_version():
    with open('Cargo.toml','r') as f:
@@ -37,7 +40,7 @@ def make_interface():
                 buf2 = buf.replace(")","").replace("(","").split()
                 be[buf2[1]] = int(buf2[3].strip())
 
-    with open("wrapper.h",'w') as f:
+    with open(wrapper_h,'w') as f:
         f.write("#include <trexio.h>\n")
 
         # Write exit codes
@@ -56,7 +59,47 @@ def make_interface():
 
 
 def make_functions():
-  pass
+   with open(json_file,'r') as f:
+      data = json.load(f)
+
+   r = []
+
+   for group in data:
+      group_l = group.lower()
+      r += [ """
+pub fn has_{group_l}(trex_file: File) -> Result<bool, ExitCode> {
+    let rc = unsafe { c::trexio_has_{group}(trex_file) };
+    match rc {
+        c::TREXIO_SUCCESS   =>  Ok(true),
+        c::TREXIO_HAS_NOT   =>  Ok(false),
+        x                   =>  Err(ExitCode::from(x)),
+    }
+}
+"""
+.replace("{group}",group)
+.replace("{group_l}",group_l) ]
+      for element in data[group]:
+         element_l = element.lower()
+         r += [ """
+pub fn has_{group_l}_{element_l}(trex_file: File) -> Result<bool, ExitCode> {
+    let rc = unsafe { c::trexio_has_{group}_{element}(trex_file) };
+    match rc {
+        c::TREXIO_SUCCESS   =>  Ok(true),
+        c::TREXIO_HAS_NOT   =>  Ok(false),
+        x                   =>  Err(ExitCode::from(x)),
+    }
+}
+"""
+.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))
+
+
 
 if __name__ == '__main__':
    check_version()

rust/trexio/build.rs

@@ -0,0 +1,37 @@
+use std::env;
+use std::path::PathBuf;
+
+fn main() {
+    // Tell cargo to look for shared libraries in the specified directory
+    println!("cargo:rustc-link-search=/usr/local/lib");
+
+    // Tell cargo to tell rustc to link the system bzip2
+    // shared library.
+    println!("cargo:rustc-link-lib=trexio");
+
+    // Tell cargo to invalidate the built crate whenever the wrapper changes
+    println!("cargo:rerun-if-changed=wrapper.h");
+
+    // The bindgen::Builder is the main entry point
+    // to bindgen, and lets you build up options for
+    // the resulting bindings.
+    let bindings = bindgen::Builder::default()
+        // The input header we would like to generate
+        // bindings for.
+        .header("wrapper.h")
+        // Tell cargo to invalidate the built crate whenever any of the
+        // included header files changed.
+        .parse_callbacks(Box::new(bindgen::CargoCallbacks))
+        // Finish the builder and generate the bindings.
+        .generate()
+        // Unwrap the Result and panic on failure.
+        .expect("Unable to generate bindings");
+
+    // Write the bindings to the $OUT_DIR/bindings.rs file.
+    let out_path = PathBuf::from(env::var("OUT_DIR").unwrap());
+    bindings
+        .write_to_file(out_path.join("bindings.rs"))
+        .expect("Couldn't write bindings!");
+
+}
+

rust/trexio/src/lib.rs

@@ -60,23 +60,7 @@ pub fn inquire(file_name: &str) -> Result<bool, ExitCode> {
 }
 
 
-pub fn has_nucleus_num(trex_file: File) -> Result<bool, ExitCode> {
+include!("generated.rs");
-    let rc = unsafe { c::trexio_has_nucleus_num(trex_file) };
-    match rc {
-        c::TREXIO_SUCCESS   =>  Ok(true),
-        c::TREXIO_HAS_NOT   =>  Ok(false),
-        x                   =>  Err(ExitCode::from(x)),
-    }
-}
-
-pub fn has_nucleus_charge(trex_file: File) -> Result<bool, ExitCode> {
-    let rc = unsafe { c::trexio_has_nucleus_charge(trex_file) };
-    match rc {
-        c::TREXIO_SUCCESS   =>  Ok(true),
-        c::TREXIO_HAS_NOT   =>  Ok(false),
-        x                   =>  Err(ExitCode::from(x)),
-    }
-}
 
 
 pub fn write_nucleus_num(trex_file: File, data: usize) -> Result<(), ExitCode> {

rust/trexio/src/test.rs

@@ -61,22 +61,12 @@ pub fn test_write(file_name: &str, back_end: BackEnd) {
 
     let trex_file = trexio::open(file_name, 'w', back_end).unwrap();
 
-    assert( ! trexio::has_nucleus_num(trex_file).unwrap() );
+    assert!( ! trexio::has_nucleus(trex_file).unwrap() );
-    assert( ! trexio::has_nucleus_charge(trex_file).unwrap() );
+    assert!( ! trexio::has_nucleus_num(trex_file).unwrap() );
-
+    assert!( ! trexio::has_nucleus_charge(trex_file).unwrap() );
-/*
+    assert!( ! trexio::has_ao_2e_int(trex_file).unwrap() );
-    let rc = unsafe { trexio_has_ao_2e_int_eri(trex_file) };
+    assert!( ! trexio::has_ao_2e_int_eri(trex_file).unwrap() );
-    assert!(rc == TREXIO_HAS_NOT);
+    assert!( ! trexio::has_determinant_list(trex_file).unwrap() );
-
-    let rc = unsafe { trexio_has_determinant_list(trex_file) };
-    assert!(rc == TREXIO_HAS_NOT);
-
-    let rc = unsafe { trexio_has_nucleus(trex_file) };
-    assert!(rc == TREXIO_HAS_NOT);
-
-    let rc = unsafe { trexio_has_ao_2e_int(trex_file) };
-    assert!(rc == TREXIO_HAS_NOT);
-    */
 
     trexio::write_nucleus_num(trex_file, nucleus_num).unwrap();
     trexio::write_nucleus_charge(trex_file, charge).unwrap();