From: hackbard <hackbard>
Date: Thu, 12 Jul 2007 19:07:20 +0000 (+0000)
Subject: runtime schedule adding and injection of c atoms
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=a34e2dc3f17670f3b91d9b63a1d3a44832e4fc85;p=physik%2Fposic.git

runtime schedule adding and injection of c atoms
---

diff --git a/sic.c b/sic.c
index ba7de3d..751cb06 100644
--- a/sic.c
+++ b/sic.c
@@ -21,8 +21,15 @@
 #include "potentials/tersoff.h"
 #endif
 
-#define INJECT		1
-#define NR_ATOMS	4
+#define INJECT		160
+#define NR_ATOMS	10
+
+typedef struct s_hp {
+	int a_count;	/* atom count */
+	u8 quit;	/* quit mark */
+} t_hp;
+
+#define TC		50
 
 int hook(void *moldyn,void *hook_params) {
 
@@ -32,22 +39,45 @@ int hook(void *moldyn,void *hook_params) {
 	unsigned char run;
 	int i,j;
 	t_atom *atom;
+	t_hp *hp;
 
 	md=moldyn;
+	hp=hook_params;
+
+	/* quit */
+	if(hp->quit)
+		return 0;
+
+	/* switch on t scaling */
+	if(md->schedule.count==0)
+		set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+
+	/* last schedule add if there is enough carbon inside */
+	if(hp->a_count==(INJECT*NR_ATOMS)) {
+		hp->quit=1;
+		moldyn_add_schedule(md,10000,1.0);
+		return 0;
+	}
+
+	/* more relaxing time for too high temperatures */
+	if(md->t-md->t_ref>TC) {
+		moldyn_add_schedule(md,100,1.0);
+		return 0;
+	}
 
-	if(!(md->schedule.count%2)) {
-		/* add carbon at random place, and enable t scaling */
-		for(j=0;j<NR_ATOMS;j++) {
+	/* inject carbon atoms */
+	printf("injecting another 10 carbon atoms ...\n");
+	for(j=0;j<NR_ATOMS;j++) {
 		run=1;
 		while(run) {
-			r.x=rand_get_double(&(md->random))*md->dim.x;
-			r.y=rand_get_double(&(md->random))*md->dim.y;
-			r.z=rand_get_double(&(md->random))*md->dim.z;
+			r.x=rand_get_double(&(md->random))*md->dim.x*0.37;
+			r.y=rand_get_double(&(md->random))*md->dim.y*0.37;
+			r.z=rand_get_double(&(md->random))*md->dim.z*0.37;
 			for(i=0;i<md->count;i++) {
 				atom=&(md->atom[i]);
 				v3_sub(&dist,&(atom->r),&r);
 				d=v3_absolute_square(&dist);
-				if(d>TM_R_C)
+				if(d>1.0)
 					run=0;
 			}
 		}
@@ -55,15 +85,11 @@ int hook(void *moldyn,void *hook_params) {
 		add_atom(md,C,M_C,1,
 		         ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 		         &r,&v);
-		}
-		printf("adding atoms & enable t scaling\n");
-		set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
-	}
-	else {
-		/* disable t scaling */
-		printf("disabling t scaling\n");
-		set_pt_scale(md,0,0,0,0);
 	}
+	hp->a_count+=NR_ATOMS;
+
+	/* add schedule for simulating injected atoms ;) */
+	moldyn_add_schedule(md,100,1.0);
 
 	return 0;
 }
@@ -79,6 +105,9 @@ int main(int argc,char **argv) {
 	/* main moldyn structure */
 	t_moldyn md;
 
+	/* hook parameter structure */
+	t_hp hookparam;
+
 	/* potential parameters */
 	t_tersoff_mult_params tp;
 	t_albe_mult_params ap;
@@ -202,9 +231,9 @@ int main(int argc,char **argv) {
 
 	/* set (initial) dimensions of simulation volume */
 #ifdef ALBE
-	//set_dim(&md,8*ALBE_LC_SI,8*ALBE_LC_SI,8*ALBE_LC_SI,TRUE);
+	set_dim(&md,20*ALBE_LC_SI,20*ALBE_LC_SI,20*ALBE_LC_SI,TRUE);
 	//set_dim(&md,8*ALBE_LC_C,8*ALBE_LC_C,8*ALBE_LC_C,TRUE);
-	set_dim(&md,8*ALBE_LC_SIC,8*ALBE_LC_SIC,8*ALBE_LC_SIC,TRUE);
+	//set_dim(&md,8*ALBE_LC_SIC,8*ALBE_LC_SIC,8*ALBE_LC_SIC,TRUE);
 #else
 	//set_dim(&md,8*LC_SI,8*LC_SI,8*LC_SI,TRUE);
 	//set_dim(&md,8*LC_C,8*LC_C,8*LC_C,TRUE);
@@ -216,18 +245,18 @@ int main(int argc,char **argv) {
 
 	/* create the lattice / place atoms */
 #ifdef ALBE
-	//create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
+	create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
 	//create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
 #else
 	//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
 #endif
-	//               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	//               0,8,8,8,NULL);
+	               0,20,20,20,NULL);
 	//               1,8,8,8,NULL);
 
 	/* create zinkblende structure */
-	/**/
+	/*
 #ifdef ALBE
 	r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
 	create_lattice(&md,FCC,ALBE_LC_SIC,SI,M_SI,
@@ -247,7 +276,7 @@ int main(int argc,char **argv) {
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	               1,8,8,8,&r);
 #endif
-	/**/
+	*/
 
 	/* check for right atom placing */
 	moldyn_bc_check(&md);
@@ -289,21 +318,20 @@ int main(int argc,char **argv) {
 	set_pressure(&md,BAR);
 
 	/* set amount of steps to skip before average calc */
-	set_avg_skip(&md,1000);
+	set_avg_skip(&md,500);
 
 	/* set p/t scaling */
 	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
 	//                 T_SCALE_BERENDSEN,100.0);
-	//set_pt_scale(&md,0,0,T_SCALE_dIRECT,1.0);
+	//set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
 	thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
-	/* initial configuration */
-	moldyn_add_schedule(&md,10000,1.0);
+	moldyn_add_schedule(&md,1000,1.0);
 	//moldyn_add_schedule(&md,1000,1.0);
 	//moldyn_add_schedule(&md,1000,1.0);
 	//moldyn_add_schedule(&md,1000,1.0);
@@ -311,15 +339,13 @@ int main(int argc,char **argv) {
 	//moldyn_add_schedule(&md,1000,1.0);
 	/* adding atoms */
 	//for(inject=0;inject<INJECT;inject++) {
-	//	/* injecting atom and run with enabled t scaling */
-	//	moldyn_add_schedule(&md,900,1.0);
-	//	/* continue running with disabled t scaling */
-	//	moldyn_add_schedule(&md,1100,1.0);
+	//	/* injecting atoms */
+	//	moldyn_add_schedule(&md,10,1.0);
 	//}
 
-
 	/* schedule hook function */
-	moldyn_set_schedule_hook(&md,&hook,NULL);
+	memset(&hookparam,0,sizeof(t_hp));
+	moldyn_set_schedule_hook(&md,&hook,&hookparam);
 
 	/* activate logging */
 	moldyn_set_log_dir(&md,argv[1]);