basic linked list / cell method support implemented

[physik/posic.git] / posic.c

diff --git a/posic.c b/posic.c
index 8bbfe0e..7cde6e2 100644 (file)
--- a/posic.c
+++ b/posic.c
@@ -22,7 +22,7 @@ int main(int argc,char **argv) {
        t_random random;
 
        int a,b,c;
-       double e,u;
+       double e;
        double help;
        t_3dvec p;
        int count;
@@ -79,8 +79,8 @@ int main(int argc,char **argv) {
        md.force=force_lennard_jones;
        //md.potential=potential_harmonic_oscillator;
        //md.force=force_harmonic_oscillator;
-       md.cutoff=R_CUTOFF;
-       md.cutoff_square=(R_CUTOFF*R_CUTOFF);
+       md.cutoff=R_CUTOFF*LC_SI;
+       md.cutoff_square=md.cutoff*md.cutoff;
        md.pot_params=&lj;
        //md.pot_params=&ho;
        md.integrate=velocity_verlet;
@@ -88,6 +88,14 @@ int main(int argc,char **argv) {
        //md.tau=TAU;
        md.status=0;
        md.visual=&vis;
+       /* dimensions of the simulation cell */
+       md.dim.x=a*LC_SI;
+       md.dim.y=b*LC_SI;
+       md.dim.z=c*LC_SI;
+
+       /* verlet list init */
+       // later integrated in moldyn_init function!
+       verlet_list_init(&md);
 
        printf("setting thermal fluctuations (T=%f K)\n",md.t);
        thermal_init(&md,&random,count);
@@ -97,13 +105,14 @@ int main(int argc,char **argv) {
 
        e=get_e_kin(si,count);
        printf("kinetic energy: %.40f [J]\n",e);
-       printf("3/2 N k T = %.40f [J]\n",1.5*count*K_BOLTZMANN*md.t);
+       printf("3/2 N k T = %.40f [J] (T=%f [K])\n",
+              1.5*count*K_BOLTZMANN*md.t,md.t);
 
        /* check total momentum */
        p=get_total_p(si,count);
        printf("total momentum: %.30f [Ns]\n",v3_norm(&p));
 
-       /* check potential energy */
+       /* potential paramters */
        lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI;
        help=lj.sigma6*lj.sigma6;
        lj.sigma6*=help;
@@ -113,16 +122,6 @@ int main(int argc,char **argv) {
        ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
        ho.spring_constant=1.0;
 
-       u=get_e_pot(&md);
-
-       printf("potential energy: %.40f [J]\n",u);
-       printf("total energy (1): %.40f [J]\n",e+u);
-       printf("total energy (2): %.40f [J]\n",get_total_energy(&md));
-
-       md.dim.x=a*LC_SI;
-       md.dim.y=b*LC_SI;
-       md.dim.z=c*LC_SI;
-
        printf("estimated accurate time step: %.30f [s]\n",
               estimate_time_step(&md,3.0,md.t));
 
@@ -140,6 +139,8 @@ int main(int argc,char **argv) {
 
        /* close */
 
+       verlet_list_shutdown(&md);
+
        rand_close(&random);
 
        moldyn_shutdown(&md);