...

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index a890270..5cfbb03 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -17,8 +17,16 @@ int hook(void *moldyn,void *hook_params) {
 
        md=moldyn;
 
-       /* decrease temperature in every hook */
-       set_temperature(md,md->t_ref-100.0);
+       /* switch to direct scaling in first hook */    
+       if(md->schedule.count==0)
+               set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+       /* switch off temp scaling in second hook */
+       if(md->schedule.count==1)
+               set_pt_scale(md,0,0,0,0);
+               
+       
+       //set_temperature(md,md->t_ref-100.0);
+
 
        return 0;
 }
@@ -153,29 +161,24 @@ int main(int argc,char **argv) {
        /* set p/t scaling */
        //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
        //                 T_SCALE_BERENDSEN,100.0);
-       set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
+       set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
        //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,0,0);
        
        /* initial thermal fluctuations of particles (in equilibrium) */
        thermal_init(&md,TRUE);
 
        /* create the simulation schedule */
-       moldyn_add_schedule(&md,100,1.0);
-       moldyn_add_schedule(&md,100,1.0);
-       moldyn_add_schedule(&md,100,1.0);
-       moldyn_add_schedule(&md,100,1.0);
-       moldyn_add_schedule(&md,100,1.0);
-       moldyn_add_schedule(&md,100,1.0);
-       moldyn_add_schedule(&md,100,1.0);
-       moldyn_add_schedule(&md,100,1.0);
+       moldyn_add_schedule(&md,1001,3.0);
+       moldyn_add_schedule(&md,501,1.0);
+       moldyn_add_schedule(&md,501,1.0);
 
        /* schedule hook function */
        moldyn_set_schedule_hook(&md,&hook,NULL);
 
        /* activate logging */
        moldyn_set_log_dir(&md,argv[1]);
-       moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
-       moldyn_set_log(&md,VISUAL_STEP,10);
+       moldyn_set_log(&md,LOG_TOTAL_ENERGY,5);
+       moldyn_set_log(&md,VISUAL_STEP,50);
 
        /*
         * let's do the actual md algorithm now