int main(int argc,char **argv) {
t_atom *si;
+
+ t_visual vis;
+
+ t_random random;
+
int a,b,c;
+ double t,e;
+ t_3dvec p;
+ int count;
char fb[32]="saves/fcc_test";
- t_visual vis;
+ /* init */
- int count;
+ rand_init(&random,NULL,1);
+ random.status|=RAND_STAT_VERBOSE;
+
+ /* testing random numbers */
+ //for(a=0;a<1000000;a++)
+ // printf("%f %f\n",rand_get_gauss(&random),
+ // rand_get_gauss(&random));
+
+ visual_init(&vis,fb);
a=LEN_X;
b=LEN_Y;
c=LEN_Z;
-
- visual_init(&vis,fb);
- /* init */
- printf("placing silicon atoms\n");
+ t=TEMPERATURE;
+
+ printf("placing silicon atoms ... ");
count=create_lattice(DIAMOND,Si,M_SI,LC_SI,a,b,c,&si);
+ printf("(%d) ok!\n",count);
+
+ 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);
+
+ /* check total momentum */
+ p=get_total_p(si,count);
+ printf("total momentum: %f\n",v3_norm(&p));
+
+ /*
+ * let's do the actual md algorithm now
+ *
+ * integration of newtons equations
+ */
+
+ /* close */
+
visual_tini(&vis);
+ rand_close(&random);
+
+
//printf("starting velocity verlet: ");
//fflush(stdout);