Specify phase shift location using cmd option (#53)

Previously, it was specified through the `CLEED_PHASE` system variable.
empa-scientific-it · Aug 7, 2024 · 8aaf6a5 · 8aaf6a5
1 parent 6292204
commit 8aaf6a5
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Showing 11 changed files with 179 additions and 669 deletions.
diff --git a/cleedpy/cleed/include/leed_func.h b/cleedpy/cleed/include/leed_func.h
@@ -25,18 +25,16 @@ int inpovlay_sym(struct cryst_str *, struct atom_str *);
 mat inp_mat_lm(mat , int , const char *);
 
    /* read phase shifts; file linpphase.c */
-int inp_phase   ( char * , real * , struct phs_str **);
 int inp_phase_nd( char * , real * , int , struct phs_str **);
 int upd_phase( int );
 
    /* read bulk parameters; file linprdbul.c */
-int inp_rdbul   (struct cryst_str ** , struct phs_str ** , char *);
-int inp_rdbul_nd(struct cryst_str ** , struct phs_str ** , char *);
+int inp_rdbul_nd(struct cryst_str ** , struct phs_str ** , char *, char *);
 int inp_rdbulsym(struct cryst_str ** , struct phs_str ** , char *);
 
    /* read overlayer parameters; file linprdovl.c */
 int inp_rdovl   (struct cryst_str ** , struct phs_str ** , struct cryst_str * , char *);
-int inp_rdovl_nd(struct cryst_str **, struct phs_str **, struct cryst_str *, char *);
+int inp_rdovl_nd(struct cryst_str **, struct phs_str **, struct cryst_str *, char *, char *);
 int inp_rdovlsym(struct cryst_str ** , struct phs_str ** , struct cryst_str * , char *);
    /* read other parameters; file linprdpar.c */
 int inp_rdpar(struct var_str **, struct eng_str **, struct cryst_str * , char *);

diff --git a/cleedpy/cleed/src/leed.c b/cleedpy/cleed/src/leed.c
@@ -34,7 +34,7 @@ void print_phase_shift(struct phs_str phs_shift)
 }
 
 
-CleedResult leed(char * par_file, char * bul_file)
+CleedResult leed(char * par_file, char * bul_file, char *phase_path)
 {
     struct cryst_str *bulk=NULL;
     struct cryst_str *over=NULL;
@@ -66,9 +66,9 @@ CleedResult leed(char * par_file, char * bul_file)
     struct eng_str *eng=NULL;
 
     // Read input parameters
-    inp_rdbul_nd(&bulk, &phs_shifts, bul_file);
+    inp_rdbul_nd(&bulk, &phs_shifts, bul_file, phase_path);
     inp_rdpar(&v_par, &eng, bulk, bul_file);
-    inp_rdovl_nd(&over, &phs_shifts, bulk, par_file);
+    inp_rdovl_nd(&over, &phs_shifts, bulk, par_file, phase_path);
     inp_showbop(bulk, over, phs_shifts);
     for (i=0; (phs_shifts + i)->lmax != I_END_OF_LIST; i++)
         print_phase_shift(phs_shifts[i]);

diff --git a/cleedpy/cleed/src/linpphase.c b/cleedpy/cleed/src/linpphase.c