foo

diff --git a/moldyn.c b/moldyn.c
index 8b8024257678eae44c2b1815ff2674e4c56126fc..c7243e04ef82a9d7004059429ce73e00999b52a0 100644 (file)
--- a/moldyn.c
+++ b/moldyn.c
@@ -547,6 +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
@@ -587,10 +599,13 @@ int moldyn_integrate(t_moldyn *moldyn) {
        moldyn->potential_force_function(moldyn);
 
        for(sched=0;sched<moldyn->schedule.content_count;sched++) {
-               moldyn->tau=;
-               moldyn->tau_square=;
 
-       // hier weiter ...
+               /* 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++) {
 
@@ -636,6 +651,10 @@ int moldyn_integrate(t_moldyn *moldyn) {
                }
        }
 
+               /* check for hooks */
+               if(schedule->hook)
+                       schedule->hook(moldyn,schedule->hook_params);
+
        return 0;
 }
 

diff --git a/moldyn.h b/moldyn.h
index 1df6dfa49fbd6d3c14fe94e1b94a43a82fabe007..a76b3b4f804c9ad83bad01ab0b445b65066b5b1d 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -232,7 +232,7 @@ typedef struct s_tersoff_mult_params {
 #define MOLDYN_POTENTIAL_TM            0x02
 
 #define MOLDYN_SET_POTENTIAL           0x00
-#define MOLDYN_SET_
+#define MOLDYN_SET_TEMPERATURE         0x01
 #define MOLDYN_SET_
 #define MOLDYN_SET_