Simplify the API of the leed function.

cleedpy/cleed/old_test_cleed.c → cleedpy/cleed/original_test_cleed.c

@@ -566,6 +566,8 @@ FILE *res_stream;
     set exit status explicitly
 ********************************************/
 
+  printf("The original code is working fine.\n");
+
   exit(0);
 
 } /* end of main */

cleedpy/cleed/src/leed.c

@@ -1,23 +1,26 @@
 #include "leed.h"
 
-float ** leed(
+real ** leed(
     struct cryst_str * bulk,
     struct cryst_str *over,
     struct phs_str *phs_shifts,
-    struct beam_str *beams_all,
-    struct beam_str * beams_out,
-    int n_set,
-    struct eng_str *eng,
+    int energy_list_size,
+    real *energy_list,
     struct var_str *v_par,
     FILE *res_stream
     ){
 
     struct beams_str * beams_now=NULL;
     struct beams_str * beams_set=NULL;
+    struct beam_str * beams_out=NULL;
+    struct beam_str *beams_all=NULL;
+
     int n_beams_now, n_beams_set;
 
     int i_c, i_set, offset;
     int i_layer;
+    int energy_index;
+    int n_set;
 
     real energy;
     real vec[4];
@@ -30,10 +33,22 @@ float ** leed(
     mat Tpp=NULL, Tmm=NULL, Rpm=NULL, Rmp=NULL;
     mat Tpp_s=NULL, Tmm_s=NULL, Rpm_s=NULL, Rmp_s=NULL;
 
+    struct eng_str eng;
+
+    eng.ini = energy_list[0];
+    eng.stp = energy_list[1] - energy_list[0];
+    eng.fin = energy_list[energy_list_size-1];
+
+
+    /* Generate beams out */
+    n_set = bm_gen(&beams_all, bulk, v_par, eng.fin);
+    out_bmlist(&beams_out, beams_all, &eng, res_stream);
+
 
     /* Main Energy Loop */
-    for(energy=eng->ini; energy<eng->fin+E_TOLERANCE; energy+= eng->stp){
-        pc_update(v_par, phs_shifts, energy);
+
+    for(energy_index=0; energy_index<energy_list_size; energy_index++){
+        pc_update(v_par, phs_shifts, energy_list[energy_index]);
         n_beams_now = bm_select(&beams_now, beams_all, v_par, bulk->dmin);
 
         /*********************************************************************

cleedpy/cleed/test_cleed.c

@@ -68,6 +68,9 @@ int n_beams_now, n_beams_set;
 int i_set, n_set, offset;
 int i_layer;
 
+int energy_list_size, energy_index;
+real *energy_list;
+
 real energy;
 real vec[4];
 
@@ -219,7 +222,6 @@ FILE *res_stream;
   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);
-  n_set = bm_gen(&beams_all, bulk, v_par, eng->fin);
 
   inp_showbop(bulk, over, phs_shifts);
 
@@ -230,7 +232,6 @@ FILE *res_stream;
   }
 
   out_head (bulk, res_stream);
-  out_bmlist(&beams_out, beams_all, eng, res_stream);
 
 /*********************************************************************
  Prepare some often used parameters.
@@ -243,14 +244,20 @@ FILE *res_stream;
   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): n_set = %d\n", n_set);
+  //fprintf(STDCTR, "(LEED_TEMP): lset = %d\n", n_set);
 #endif
 
 
-  printf("Starting leed\n");
-  leed(bulk, over, phs_shifts, beams_all, beams_out, n_set, eng, v_par, res_stream);
-  printf("Finished leed\n");
+  // Construct energy list
+  energy_list_size = (eng->fin - eng->ini)/eng->stp + 1;
+  energy_list = (real *) malloc(energy_list_size * sizeof(real));
+  for (energy_index=0; energy_index<energy_list_size; energy_index++)
+  {
+    energy_list[energy_index] = eng->ini + energy_index * eng->stp;
+  }
 
+  leed(bulk, over, phs_shifts, energy_list_size, energy_list, v_par, res_stream);
+  printf("Finished leed\n");
 
 #ifdef CONTROL_IO
   fprintf(STDCTR, "(LEED): end of energy loop: close files\n");
@@ -272,6 +279,7 @@ FILE *res_stream;
     set exit status explicitly
 ********************************************/
 
+  printf("The new code is working\n");
   exit(0);
 
 } /* end of main */