nearly finished init stuff (probs with rand function!)

[physik/posic.git] / posic.c

diff --git a/posic.c b/posic.c
index 6973278..d7a659a 100644 (file)
--- a/posic.c
+++ b/posic.c
@@ -15,28 +15,54 @@
 int main(int argc,char **argv) {
 
        t_atom *si;
-       t_3dvec dim;
-
-       char fb[32]="saves/fcc_test";
 
        t_visual vis;
 
+       t_random random;
+
+       int a,b,c;
+       double t,e;
        int count;
 
-       dim.x=LEN_X;
-       dim.y=LEN_Y;
-       dim.z=LEN_Z;
-       
-       visual_init(&vis,fb);
+       char fb[32]="saves/fcc_test";
 
        /* init */
+
+       rand_init(&random,NULL,1);
+       random.status|=RAND_STAT_VERBOSE;
+
+       visual_init(&vis,fb);
+
+       a=LEN_X;
+       b=LEN_Y;
+       c=LEN_Z;
+
+       t=TEMPERATURE;
+
        printf("placing silicon atoms\n");
-       count=create_lattice(FCC,Si,M_SI,LC_SI,&dim,&si);
+       count=create_lattice(DIAMOND,Si,M_SI,LC_SI,a,b,c,&si);
+
+       printf("setting thermal fluctuations\n");
+       thermal_init(si,&random,count,t);
+
+
+       /* visualize */
 
        visual_atoms(&vis,0.0,si,count);
 
+       /* check kinetic energy */
+
+       e=get_e_kin(si,count);
+       printf("kinetic energy: %f\n",e);
+       printf("3/2 N k T = %f\n",1.5*count*K_BOLTZMANN*t);
+
+       /* close */
+
        visual_tini(&vis);
 
+       rand_close(&random);
+       
+
        //printf("starting velocity verlet: ");
        //fflush(stdout);