Merge branch 'python-interface' of https://github.com/empa-scientific…

…-it/cleedpy into python-interface
empa-scientific-it · Jan 11, 2024 · db72b58 · db72b58
2 parents cd8df17 + 95fd60a
commit db72b58
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Showing 4 changed files with 33 additions and 11 deletions.
diff --git a/cleedpy/cleed/src/leed.c b/cleedpy/cleed/src/leed.c
@@ -35,6 +35,10 @@ real ** leed(
 
     struct eng_str eng;
 
+    // Printing stuff
+    inp_showbop(bulk, over, phs_shifts);
+    return 0;
+
     eng.ini = energy_list[0];
     eng.stp = energy_list[1] - energy_list[0];
     eng.fin = energy_list[energy_list_size-1];
@@ -235,3 +239,15 @@ real ** leed(
 
     return iv_curves;
 }
+
+
+int my_test_function(int a, int b, struct cryst_str * bulk){
+    printf("vr: %lf\n", bulk->vr);
+    printf("vi: %lf\n", bulk->vi);
+
+    printf("\nbulk 2-dim. unit cell:\n");
+    printf("a1:  (%7.4lf  %7.4lf)\n", bulk->a[1]*BOHR, bulk->a[3]*BOHR);
+    printf("a2:  (%7.4lf  %7.4lf)\n", bulk->a[2]*BOHR, bulk->a[4]*BOHR);
+
+    return a+b;
+}
diff --git a/cleedpy/cleed/test_cleed.c b/cleedpy/cleed/test_cleed.c
@@ -240,14 +240,6 @@ FILE *res_stream;
   mk_cg_coef (2*v_par->l_max);
   mk_ylm_coef(2*v_par->l_max);
 
-#ifdef CONTROL
-  fprintf(STDCTR, "(LEED_TEMP): E_ini = %.1f, E_fin = %.1f, E_stp %.1f\n",
-          eng->ini*HART, eng->fin*HART, eng->stp*HART);
-
-  //fprintf(STDCTR, "(LEED_TEMP): lset = %d\n", n_set);
-#endif
-
-
   // Construct energy list
   energy_list_size = (eng->fin - eng->ini)/eng->stp + 1;
   energy_list = (real *) malloc(energy_list_size * sizeof(real));

diff --git a/cleedpy/interface/cleed.py b/cleedpy/interface/cleed.py
@@ -51,12 +51,15 @@ class Crystal(Structure):
         ("vr", c_double),
         ("vi", c_double),
         ("temp", c_double),
+        # Not used anymore
+        # From here
         ("n_rot", c_int),
         ("rot_axis", c_double * 4),
         ("n_mir", c_int),
         ("m_plane", POINTER(c_double)),
         ("alpha", POINTER(c_double)),
         ("symmetry", c_int),
+        # To here
         ("a", c_double * 5),
         ("a_1", c_double * 5),
         ("area", c_double),
@@ -180,9 +183,20 @@ def generate_crystal_structure(input: AtomParametersVariants) -> Crystal:
             raise ValueError("Not implemented")
 
 def call_cleed():
-    path = Path(cleedpy.__file__).parent / "cleed" /  "build" / "lib" / "libcleed.so"
+    path = Path(cleedpy.__file__).parent / "cleed" / "build" / "lib" / "libcleed.dylib"
     lib = cdll.LoadLibrary(str(path))
-    lib.leed
+
+    lib.my_test_function.argtypes = [c_int, c_int, POINTER(Crystal)]
+    lib.my_test_function.restype = c_int
+
+    bulk = Crystal()
+    bulk.vr = 1.0
+    bulk.vi = 2.0
+    bulk.temp = 300.0
+
+    bulk.a = (0.0, 1.0, 2.0, 3.0, 4.0)
+
+    print("Restul is ", lib.my_test_function(1, 2, bulk))
 
 
 if __name__ == "__main__":

diff --git a/examples/cleed_example_old/run.sh b/examples/cleed_example_old/run.sh
@@ -1,4 +1,4 @@
 export CLEED_PHASE=./PHASE
-EXECUTABLE=../../cleedpy/cleed/build/test_cleed
+EXECUTABLE=../../cleedpy/cleed/build/bin/test_cleed
 
 ${EXECUTABLE} -i Ni111_Cu.inp