X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.c;h=8b8024257678eae44c2b1815ff2674e4c56126fc;hb=2c65282d51589acb2f08631c7a7920cb70a46a5c;hp=14ae320c722c38952ef8e9ea683342d98f059d8a;hpb=a5a3025f6e2767714c6488a5bf1eec2ac9fac848;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index 14ae320..8b80242 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -56,10 +56,6 @@ int moldyn_usage(char **argv) {
 int moldyn_parse_argv(t_moldyn *moldyn,int argc,char **argv) {
 
 	int i;
-	t_ho_params hop;
-	t_lj_params ljp;
-	t_tersoff_params tp;
-	double s,e;
 
 	memset(moldyn,0,sizeof(t_moldyn));
 
@@ -68,7 +64,6 @@ int moldyn_parse_argv(t_moldyn *moldyn,int argc,char **argv) {
 	moldyn->tau=MOLDYN_TAU;
 	moldyn->time_steps=MOLDYN_RUNS;
 	moldyn->integrate=velocity_verlet;
-	moldyn->potential_force_function=lennard_jones;
 
 	/* parse argv */
 	for(i=1;i<argc;i++) {
@@ -562,7 +557,7 @@ int link_cell_shutdown(t_moldyn *moldyn) {
 
 int moldyn_integrate(t_moldyn *moldyn) {
 
-	int i;
+	int i,sched;
 	unsigned int e,m,s,d,v;
 	t_3dvec p;
 
@@ -591,6 +586,12 @@ int moldyn_integrate(t_moldyn *moldyn) {
 	/* calculate initial forces */
 	moldyn->potential_force_function(moldyn);
 
+	for(sched=0;sched<moldyn->schedule.content_count;sched++) {
+		moldyn->tau=;
+		moldyn->tau_square=;
+
+	// hier weiter ...
+
 	for(i=0;i<moldyn->time_steps;i++) {
 
 		/* integration step */