X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=5cfbb035810da5de3af88f8156a5ef7acc0e3927;hb=fb951c04e522e4637618bf622fc67194c2a7b15f;hp=a890270fede20f6080fec30a8f3f9b63af997c16;hpb=9f6af2cd82a72451741b68ca333f94c6c1d2eec5;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index a890270..5cfbb03 100644
--- 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