basic integration method and functions added

[physik/posic.git] / posic.c

diff --git a/posic.c b/posic.c
index 79654cd..04d9b7f 100644 (file)
--- a/posic.c
+++ b/posic.c
@@ -57,9 +57,6 @@ int main(int argc,char **argv) {
        printf("setting thermal fluctuations\n");
        thermal_init(si,&random,count,t);
 
-       /* visualize */
-
-       visual_atoms(&vis,0.0,si,count);
 
        /* check kinetic energy */
 
@@ -78,8 +75,11 @@ int main(int argc,char **argv) {
        md.force=force_lennard_jones;
        md.cutoff_square=((LC_SI/4.0)*(LC_SI/4.0));
        md.pot_params=&lj;
-       md.force=NULL;
+       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;
@@ -103,6 +103,14 @@ int main(int argc,char **argv) {
         * 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);