foo

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index 14ae320..c7243e0 100644 (file)
--- 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++) {
@@ -552,6 +547,18 @@ int link_cell_shutdown(t_moldyn *moldyn) {
        return 0;
 }
 
+int moldyn_add_schedule(t_moldyn *moldyn,) {
+
+
+       return 0;
+}
+
+int moldyn_set_schedule_hook(t_moldyn *moldyn,void *hook,void *hook_params) {
+
+       
+       return 0;
+}
+
 /*
  *
  * 'integration of newtons equation' - algorithms
@@ -562,7 +569,7 @@ 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 +598,15 @@ int moldyn_integrate(t_moldyn *moldyn) {
        /* calculate initial forces */
        moldyn->potential_force_function(moldyn);
 
+       for(sched=0;sched<moldyn->schedule.content_count;sched++) {
+
+               /* setting amont of runs and finite time step size */
+               moldyn->tau=schedule->tau[sched];
+               moldyn->tau_square=moldyn->tau*moldyn->tau;
+               moldyn->timesteps=schedule->runs[sched];
+
+       /* integration according to schedule */
+
        for(i=0;i<moldyn->time_steps;i++) {
 
                /* integration step */
@@ -635,6 +651,10 @@ int moldyn_integrate(t_moldyn *moldyn) {
                }
        }
 
+               /* check for hooks */
+               if(schedule->hook)
+                       schedule->hook(moldyn,schedule->hook_params);
+
        return 0;
 }