X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic.c;fp=posic.c;h=6d901b4097298df45e88b695189e138da92c9ff6;hb=85abe46fecc79a3d7885ff6124186b2be2ca96ac;hp=4eb2d043e4be7972848ef059b4f69ad39204ce6d;hpb=eceebe3ee412aa8cea3e6a7f0038883707f78460;p=physik%2Fposic.git

diff --git a/posic.c b/posic.c
index 4eb2d04..6d901b4 100644
--- 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
 	 *