X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic.c;h=04d9b7f1ff23bc0d3f5dcf504ff9f6f83b461979;hb=3961d57b84198e336085fd79263fec40837066a0;hp=79654cdb37403891a8ea285ced20e6cf3f75e949;hpb=4e6604346459a4a8619bfc45f2a4b7dbd925ae86;p=physik%2Fposic.git

diff --git a/posic.c b/posic.c
index 79654cd..04d9b7f 100644
--- 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);