started potential and force stuff

[physik/posic.git] / posic.c

diff --git a/posic.c b/posic.c
index 4eb2d04..6d901b4 100644 (file)
--- a/posic.c
+++ b/posic.c
@@ -14,6 +14,8 @@
 
 int main(int argc,char **argv) {
 
+       t_moldyn md;
+
        t_atom *si;
 
        t_visual vis;
@@ -21,10 +23,13 @@ int main(int argc,char **argv) {
        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 */
@@ -66,6 +71,30 @@ int main(int argc,char **argv) {
        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.pot_params=&lj;
+       md.force=NULL;
+       md.status=0;
+
+       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
         *