X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=a1866a98ac1ac0e4087f07344144d0e7763e69d1;hb=e6ca71aa985ab3c6885784e0cd1b8141672902fb;hp=6310416690f5d955917d3d2e72c1401207290091;hpb=0d2f9a11030dff3583104dac5d4dcb9f040a1327;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 6310416..a1866a9 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -444,7 +444,8 @@ int moldyn_log_shutdown(t_moldyn *moldyn);
 
 int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,
                    u8 attr,u8 brand,int a,int b,int c,t_3dvec *origin,
-                   t_part_params *p_params,t_defect_params *d_params);
+                   t_part_params *p_params,t_defect_params *d_params,
+                   t_offset_params *o_params);
 int add_atom(t_moldyn *moldyn,int element,u8 brand,u8 attr,
              t_3dvec *r,t_3dvec *v);
 int del_atom(t_moldyn *moldyn,int tag);
@@ -522,6 +523,7 @@ int get_line(int fd,char *line,int max);
 
 int pair_correlation_init(t_moldyn *moldyn,double dr);
 int calculate_diffusion_coefficient(t_moldyn *moldyn,double *dc);
+int calculate_msd(t_moldyn *moldyn,double *msd);
 int calculate_pair_correlation_process(t_moldyn *moldyn,t_atom *itom,
                                        t_atom *jtom,void *data,u8 bc);
 int calculate_pair_correlation(t_moldyn *moldyn,double dr,void *ptr);