implemented link cell method, segfaulting by now!

[physik/posic.git] / posic.c

diff --git a/posic.c b/posic.c
index 7cde6e2..236e208 100644 (file)
--- a/posic.c
+++ b/posic.c
@@ -25,7 +25,6 @@ int main(int argc,char **argv) {
        double e;
        double help;
        t_3dvec p;
-       int count;
 
        t_lj_params lj;
        t_ho_params ho;
@@ -53,12 +52,12 @@ int main(int argc,char **argv) {
        vis.dim.y=b*LC_SI;
        vis.dim.z=c*LC_SI;
 
-       /* init lattice */
+       /* init lattice
        printf("placing silicon atoms ... ");
-       count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&si);
-       printf("(%d) ok!\n",count);
-       /* testing purpose
-       count=2;
+       md.count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&si);
+       printf("(%d) ok!\n",md.count);
+       testing purpose */
+       md.count=2;
        si=malloc(2*sizeof(t_atom));
        si[0].r.x=0.13*sqrt(3.0)*LC_SI/2.0;
        si[0].r.y=0;
@@ -70,22 +69,15 @@ int main(int argc,char **argv) {
        si[1].r.z=0;
        si[1].element=SI;
        si[1].mass=M_SI;
-       */
+       /* */
 
        /* moldyn init (now si is a valid address) */
-       md.count=count;
        md.atom=si;
-       md.potential=potential_lennard_jones;
-       md.force=force_lennard_jones;
-       //md.potential=potential_harmonic_oscillator;
-       //md.force=force_harmonic_oscillator;
+       md.potential_force_function=lennard_jones;
+       //md.potential_force_function=harmonic_oscillator;
        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;
-       //md.time_steps=RUNS;
-       //md.tau=TAU;
        md.status=0;
        md.visual=&vis;
        /* dimensions of the simulation cell */
@@ -93,23 +85,19 @@ int main(int argc,char **argv) {
        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);
-       //for(a=0;a<count;a++) v3_zero(&(si[0].v));
+       // thermal_init(&md,&random);
+       for(a=0;a<md.count;a++) v3_zero(&(si[0].v));
 
        /* check kinetic energy */
 
-       e=get_e_kin(si,count);
+       e=get_e_kin(si,md.count);
        printf("kinetic energy: %.40f [J]\n",e);
        printf("3/2 N k T = %.40f [J] (T=%f [K])\n",
-              1.5*count*K_BOLTZMANN*md.t,md.t);
+              1.5*md.count*K_BOLTZMANN*md.t,md.t);
 
        /* check total momentum */
-       p=get_total_p(si,count);
+       p=get_total_p(si,md.count);
        printf("total momentum: %.30f [Ns]\n",v3_norm(&p));
 
        /* potential paramters */
@@ -125,7 +113,6 @@ int main(int argc,char **argv) {
        printf("estimated accurate time step: %.30f [s]\n",
               estimate_time_step(&md,3.0,md.t));
 
-
        /*
         * let's do the actual md algorithm now
         *
@@ -139,7 +126,7 @@ int main(int argc,char **argv) {
 
        /* close */
 
-       verlet_list_shutdown(&md);
+       link_cell_shutdown(&md);
 
        rand_close(&random);