vel scaling fixed/changed

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 5d85534..7c40a7e 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -14,9 +14,6 @@
 
 #include "posic.h"
 
-#define TRUE 1
-#define FALSE 0
-
 int main(int argc,char **argv) {
 
        /* main moldyn structure */
@@ -25,7 +22,7 @@ int main(int argc,char **argv) {
        /* potential parameters */
        t_lj_params lj;
        t_ho_params ho;
-       //t_tersoff_mult_params tp;
+       t_tersoff_mult_params tp;
 
        /* misc variables, mainly to initialize stuff */
        t_3dvec r,v;
@@ -64,12 +61,11 @@ int main(int argc,char **argv) {
 
        /* cutoff radius */
        printf("[sic] setting cutoff radius\n");
-       set_cutoff(&md,5*LC_SI);
+       set_cutoff(&md,1*LC_SI);
 
        /* set (initial) dimensions of simulation volume */
        printf("[sic] setting dimensions\n");
-       set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE);
-       printf("%.15f <---\n",md.vis.dim.x);
+       set_dim(&md,4*LC_SI,4*LC_SI,4*LC_SI,TRUE);
 
        /* set periodic boundary conditions in all directions */
        printf("[sic] setting periodic boundary conditions\n");
@@ -77,17 +73,21 @@ int main(int argc,char **argv) {
 
        /* create the lattice / place atoms */
        printf("[sic] creating atoms\n");
-       memset(&v,0,sizeof(t_3dvec));
-       r.y=0;
-       r.z=0;
-       r.x=0.23*sqrt(3.0)*LC_SI/2.0;
-       add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
-       r.x=-r.x;
-       add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+       //memset(&v,0,sizeof(t_3dvec));
+       //r.y=0;
+       //r.z=0;
+       //r.x=0.23*sqrt(3.0)*LC_SI/2.0;
+       //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+       //r.x=-r.x;
+       //add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+       create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,4,4,4);
+
+       /* setting a nearest neighbour distance for the moldyn checks */
+       set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
 
        /* set temperature */
        printf("[sic] setting temperature\n");
-       set_temperature(&md,0.0);
+       set_temperature(&md,273.0);
        
        /* initial thermal fluctuations of particles */
        printf("[sic] thermal init\n");