first sic tests

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 5b12048..3bc40c0 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -242,12 +242,15 @@ typedef struct s_moldyn {
 #define ONE_THIRD              (1.0/3.0)
 
 #define C                      0x06
+#define LC_C                   (0.3567e-9*METER)               /* A */
 #define M_C                    12.011                          /* amu */
 
 #define SI                     0x0e
 #define LC_SI                  (0.543105e-9*METER)             /* A */
 #define M_SI                   28.08553                        /* amu */
 
+#define LC_3C_SIC              (0.43596e-9*METER)              /* A */
+
 #define LJ_SIGMA_SI            ((0.25*sqrt(3.0)*LC_SI)/1.122462)       /* A */
 //#define LJ_SIGMA_SI          (LC_SI/1.122462)                        /* A */
 //#define LJ_SIGMA_SI          (0.5*sqrt(2.0)*LC_SI/1.122462)                  /* A */
@@ -279,6 +282,8 @@ typedef struct s_moldyn {
 
 #define TM_CHI_SIC             0.9776
 
+#define TM_LC_3C_SIC           (0.432e-9*METER)                /* A */
+
 /*
  * lattice constants
  */
@@ -324,7 +329,7 @@ int moldyn_set_log(t_moldyn *moldyn,u8 type,int timer);
 int moldyn_log_shutdown(t_moldyn *moldyn);
 
 int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
-                   u8 attr,u8 brand,int a,int b,int c);
+                   u8 attr,u8 brand,int a,int b,int c,t_3dvec *origin);
 int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
 int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
 int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);