Fix stochasticity in the results of the CLEED simulations (#49)

cleedpy/cleed/src/leed.c

@@ -1,5 +1,28 @@
 #include "leed.h"
 
+void print_phase_shift(struct phs_str phs_shift)
+{
+    int i;
+    printf("Phase shift:\n");
+    printf("  lmax: %d\n", phs_shift.lmax);
+    printf("  neng: %d\n", phs_shift.neng);
+    printf("  t_type: %d\n", phs_shift.t_type);
+    printf("  eng_max: %lf\n", phs_shift.eng_max);
+    printf("  eng_min: %lf\n", phs_shift.eng_min);
+    printf("  energy: %lf\n", phs_shift.energy[0]);
+    printf("  dr: %lf\n", phs_shift.dr[0]);
+    printf("  input_file: %s\n", phs_shift.input_file);
+    printf("  pshift: ");
+    for (i=0; i<phs_shift.neng; i++)
+    {
+        printf("%lf ", phs_shift.pshift[i]);
+        if (i % 10 == 0)
+            printf("\n");
+    }
+    printf("\n");
+
+}
+
 real ** leed(
     char * par_file,
     char * bul_file,
@@ -18,7 +41,7 @@ real ** leed(
 
     int n_beams_now, n_beams_set;
 
-    int i_c, i_set, offset;
+    int i_c, i_set, offset, i;
     int i_layer;
     int energy_index;
     int n_set;
@@ -40,11 +63,12 @@ real ** leed(
     FILE *res_stream;
 
     // Read input parameters
-    printf("HERE %s\n", bul_file);
     inp_rdbul_nd(&bulk, &phs_shifts, bul_file);
     inp_rdpar(&v_par, &eng, bulk, bul_file);
     inp_rdovl_nd(&over, &phs_shifts, bulk, par_file);
     inp_showbop(bulk, over, phs_shifts);
+    for (i=0; (phs_shifts + i)->lmax != I_END_OF_LIST; i++)
+        print_phase_shift(phs_shifts[i]);
 
 
     // Construct energy list
@@ -55,9 +79,6 @@ real ** leed(
         energy_list[energy_index] = eng->ini + energy_index * eng->stp;
     }
 
-    // Printing stuff
-    inp_showbop(bulk, over, phs_shifts);
-
 
     res_stream = fopen(res_file,"w");