int main(int argc,char **argv) {
+ t_moldyn md;
+
t_atom *si;
t_visual vis;
t_random random;
int a,b,c;
- double t,e;
+ double t,e,u;
+ double help;
+ t_3dvec p;
int count;
+ t_lj_params lj;
+
char fb[32]="saves/fcc_test";
/* init */
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;
t=TEMPERATURE;
- printf("placing silicon atoms\n");
- count=create_lattice(DIAMOND,Si,M_SI,LC_SI,a,b,c,&si);
+ printf("placing silicon atoms ... ");
+ //count=create_lattice(DIAMOND,Si,M_SI,LC_SI,a,b,c,&si);
+ //printf("(%d) ok!\n",count);
+ count=2;
+ si=malloc(2*sizeof(t_atom));
+ si[0].r.x=2.0;
+ si[0].r.y=0;
+ si[0].r.z=0;
+ si[0].element=Si;
+ si[0].mass=14.0;
+ si[1].r.x=-2.0;
+ si[1].r.y=0;
+ si[1].r.z=0;
+ si[1].element=Si;
+ si[1].mass=14.0;
printf("setting thermal fluctuations\n");
- thermal_init(si,&random,count,t);
-
-
- /* visualize */
-
- visual_atoms(&vis,0.0,si,count);
+ //thermal_init(si,&random,count,t);
+ v3_zero(&(si[0].v));
+ v3_zero(&(si[1].v));
/* check kinetic energy */
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));
+
+ /* check potential energy */
+ md.count=count;
+ md.atom=si;
+ md.potential=potential_lennard_jones;
+ md.force=force_lennard_jones;
+ //md.cutoff_square=((LC_SI/4.0)*(LC_SI/4.0));
+ md.cutoff_square=36.0;
+ md.pot_params=&lj;
+ md.integrate=velocity_verlet;
+ md.time_steps=RUNS;
+ md.tau=TAU;
+ md.status=0;
+ md.visual=&vis;
+
+ lj.sigma6=3.0/16.0*LC_SI*LC_SI;
+ help=lj.sigma6*lj.sigma6;
+ lj.sigma6*=help;
+ lj.sigma12=lj.sigma6*lj.sigma6;
+ lj.epsilon=10000;
+
+ u=get_e_pot(&md);
+
+ printf("potential energy: %f\n",u);
+ printf("total energy (1): %f\n",e+u);
+ printf("total energy (2): %f\n",get_total_energy(&md));
+
+ md.dim.x=a*LC_SI;
+ md.dim.y=b*LC_SI;
+ md.dim.z=c*LC_SI;
+
+ /*
+ * let's do the actual md algorithm now
+ *
+ * integration of newtons equations
+ */
+
+ /* visualize */
+ //visual_atoms(&vis,0.0,si,count);
+
+
+ moldyn_integrate(&md);
+
+ printf("total energy (after integration): %f\n",get_total_energy(&md));
+
/* close */
visual_tini(&vis);