cleaned partial lattice create + added defect feature, adabted md code +

[physik/posic.git] / mdrun.h

diff --git a/mdrun.h b/mdrun.h
index d6476e5..fad1f62 100644 (file)
--- a/mdrun.h
+++ b/mdrun.h
@@ -71,9 +71,7 @@ typedef struct s_mdrun {
        u8 pbcz;
 
        int element1;                           // element 1
-       double m1;
        int element2;                           // element 2
-       double m2;
 
        double lc;                              // lattice constant
        u8 lattice;                             // type of lattice
@@ -199,8 +197,8 @@ typedef struct s_fill_params {
        u8 lattice;
        int fill_element;
        u8 fill_brand;
-       u8 p_type;
-       t_part_vals p_vals;
+       t_part_params p_params;
+       t_defect_params d_params;
 } t_fill_params;
 
 /*