X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=a1866a98ac1ac0e4087f07344144d0e7763e69d1;hb=40f91e7d7cb98fedd86bc4e3178021f687190550;hp=bdb3758b341459b465ac20bd32c03bfbf4a77a49;hpb=f0e4c6422ec1aff0cf86597fef919335bba75c1b;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index bdb3758..a1866a9 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -523,6 +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);