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 */
printf("setting thermal fluctuations\n");
thermal_init(si,&random,count,t);
- /* visualize */
-
- visual_atoms(&vis,0.0,si,count);
/* check kinetic energy */
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.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=1;
+
+ 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);