X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=posic.c;h=04d9b7f1ff23bc0d3f5dcf504ff9f6f83b461979;hb=3961d57b84198e336085fd79263fec40837066a0;hp=4eb2d043e4be7972848ef059b4f69ad39204ce6d;hpb=eceebe3ee412aa8cea3e6a7f0038883707f78460;p=physik%2Fposic.git

diff --git a/posic.c b/posic.c
index 4eb2d04..04d9b7f 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 */
@@ -52,9 +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 */
 
@@ -66,12 +68,49 @@ 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.force=force_lennard_jones;
+	md.cutoff_square=((LC_SI/4.0)*(LC_SI/4.0));
+	md.pot_params=&lj;
+	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;
+	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
 	 *
 	 * 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);