X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=3bc40c0cd86235e282dd0daf79b46f9488ad3519;hb=acdd9a6aa72f3692ccd03cc0df20e3d60555f555;hp=5b12048f908f55b3a987475dc8b352f8714ed844;hpb=57847266c05bc38218bf162efdb08e8dd40894d7;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 5b12048..3bc40c0 100644
--- 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);