X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=e1103bd803dcb5676530411e05bc45a30376165c;hb=e1080fc0dd66b0cf5b7715c5e99e7a34ac04a8cf;hp=fa2a396acd7fd1437a26c6c19b97ce30bf484235;hpb=e1348f10aff2c0bb1040108181d13fcb48db5af2;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index fa2a396..e1103bd 100644
--- a/sic.c
+++ b/sic.c
@@ -8,112 +8,169 @@
 #include <math.h>
  
 #include "moldyn.h"
-#include "posic.h"
 
 /* potential */
 #include "potentials/harmonic_oscillator.h"
 #include "potentials/lennard_jones.h"
 #include "potentials/albe.h"
-
 #ifdef TERSOFF_ORIG
 #include "potentials/tersoff_orig.h"
 #else
 #include "potentials/tersoff.h"
 #endif
 
-#define INJECT		1
-#define NR_ATOMS	1
-#define R_C		1.0
-#define T_C		10.0
-#define LCNT		5
-
 typedef struct s_hp {
-	int a_count;	/* atom count */
-	u8 quit;	/* quit mark */
-	int argc;	/* arg count */
-	char **argv;	/* args */
+	int prerun_count;	/* prerun count */
+	int insert_count;	/* insert count */
+	int postrun_count;	/* post run count */
+	unsigned char state;	/* current state */
+	int argc;		/* arg count */
+	char **argv;		/* args */
 } t_hp;
 
-int hook(void *moldyn,void *hook_params) {
+#define STATE_PRERUN	0x00
+#define STATE_INSERT	0x01
+#define STATE_POSTRUN	0x02
 
-	t_moldyn *md;
-	t_3dvec r,v,dist;
-	double d;
-	unsigned char run;
-	int i,j;
-	t_atom *atom;
-	t_hp *hp;
+/* include the config file */
+#include "config.h"
 
-	md=moldyn;
-	hp=hook_params;
+int insert_atoms(t_moldyn *moldyn) {
 
-	/* quit */
-	if(hp->quit)
-		return 0;
+	int i,j;
+	u8 run;
+	t_3dvec r,v,dist;
+	double d;
 
-	/* switch on t scaling */
-	if(md->schedule.count==0)
-		set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+	t_atom *atom;
 
-	/* last schedule add if there is enough carbon inside */
-	if(hp->a_count==(INJECT*NR_ATOMS)) {
-		hp->quit=1;
-		moldyn_add_schedule(md,5000,1.0);
-		return 0;
-	}
+	atom=moldyn->atom;
 
-	/* more relaxing time for too high temperatures */
-	if(md->t-md->t_ref>T_C) {
-		moldyn_add_schedule(md,10,1.0);
-		return 0;
-	}
+	v.x=0; v.y=0; v.z=0;
 
-	/* inject carbon atoms */
-	printf("injecting another %d carbon atoms ...(-> %d / %d)\n",
-	       NR_ATOMS,hp->a_count+NR_ATOMS,INJECT*NR_ATOMS);
-	for(j=0;j<NR_ATOMS;j++) {
+	for(j=0;j<INS_ATOMS;j++) {
 		run=1;
 		while(run) {
-			r.x=(rand_get_double(&(md->random))-0.5)*md->dim.x*0.37;
-			r.y=(rand_get_double(&(md->random))-0.5)*md->dim.y*0.37;
-			r.z=(rand_get_double(&(md->random))-0.5)*md->dim.z*0.37;
-			//r.x=(1.0*atoi(hp->argv[3])-4.5)/9.0*ALBE_LC_SI;
-			//r.y=(1.0*atoi(hp->argv[4])-4.5)/9.0*ALBE_LC_SI;
-			//r.z=(1.0*atoi(hp->argv[5])-4.5)/9.0*ALBE_LC_SI;
+			// tetrahedral
+			/*
+			r.x=0.0;
+			r.y=0.0;
+			r.z=0.0;
+			*/
+			// hexagonal
+			/*
+			r.x=-1.0/8.0*ALBE_LC_SI;
+			r.y=-1.0/8.0*ALBE_LC_SI;
+			r.z=1.0/8.0*ALBE_LC_SI;
+			*/
+			// 110 dumbbell
+			/*
+			r.x=(-0.5+0.25+0.125)*ALBE_LC_SI;
+			r.y=(-0.5+0.25+0.125)*ALBE_LC_SI;
+			r.z=(-0.5+0.25)*ALBE_LC_SI;
+			md->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI;
+			md->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
+			*/
+			// random
+			//
+			r.x=(rand_get_double(&(moldyn->random))-0.5)*INS_LENX;
+			r.y=(rand_get_double(&(moldyn->random))-0.5)*INS_LENY;
+			r.z=(rand_get_double(&(moldyn->random))-0.5)*INS_LENZ;
+			//
+			// offset
+			r.x+=INS_OFFSET;
+			r.y+=INS_OFFSET;
+			r.z+=INS_OFFSET;
 			/* assume valid coordinates */
 			run=0;
-			for(i=0;i<md->count;i++) {
-				atom=&(md->atom[i]);
+			for(i=0;i<moldyn->count;i++) {
+				atom=&(moldyn->atom[i]);
 				v3_sub(&dist,&(atom->r),&r);
+				check_per_bound(moldyn,&dist);
 				d=v3_absolute_square(&dist);
 				/* reject coordinates */
-				if(d<R_C) {
+				if(d<INS_R_C) {
+					//printf("atom %d - %f\n",i,d);
 					run=1;
 					break;
 				}
 			}
 		}
-		v.x=0; v.y=0; v.z=0;
-		add_atom(md,C,M_C,1,
-		         ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		add_atom(moldyn,INS_TYPE,INS_MASS,INS_BRAND,
+		         ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|\
+			 //ATOM_ATTR_HB|ATOM_ATTR_VB,
+			 ATOM_ATTR_HB,
 		         &r,&v);
 	}
-	hp->a_count+=NR_ATOMS;
 
-	/* add schedule for simulating injected atoms ;) */
-	moldyn_add_schedule(md,10,1.0);
+	return 0;
+}
+
+int sic_hook(void *moldyn,void *hook_params) {
+
+	t_hp *hp;
+	t_moldyn *md;
+	int steps;
+	double tau;
+
+	hp=hook_params;
+	md=moldyn;
+
+	/* switch on t scaling */
+	if(md->schedule.count==0)
+		set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+
+	/* my lousy state machine ! */
+
+	/* switch to insert state immediately */
+	if(hp->state==STATE_PRERUN)
+		hp->state=STATE_INSERT;
+
+	/* act according to state */
+	switch(hp->state) {
+		case STATE_INSERT:
+			/* check temperature */
+			if(md->t_avg-md->t_ref>INS_DELTA_TC) {
+				steps=INS_RELAX;
+				tau=INS_TAU;
+				break;
+			}
+			/* insert atoms */
+			hp->insert_count+=1;
+			printf("   ### insert atoms (%d/%d) ###\n",
+			       hp->insert_count*INS_ATOMS,INS_RUNS*INS_ATOMS);
+			insert_atoms(md);
+			/* change state after last insertion */
+			if(hp->insert_count==INS_RUNS)
+				hp->state=STATE_POSTRUN;
+			break;
+		case STATE_POSTRUN:
+			/* settings */
+			if(md->t-md->t_ref>POST_DELTA_TC) {
+				steps=POST_RELAX;
+				tau=POST_TAU;
+			}
+			/* decrease temperature */
+			hp->postrun_count+=1;
+			printf(" ### postrun (%d/%d) ###\n",
+			       hp->postrun_count,POST_RUNS);
+			set_temperature(md,md->t_ref-POST_DT);
+			if(hp->postrun_count==POST_RUNS)
+				return 0;
+			break;
+		default:
+			printf("[hook] FATAL (default case!?!)\n");
+			break;
+	}
+
+	/* add schedule */
+	moldyn_add_schedule(md,steps,tau);
 
 	return 0;
 }
 
 int main(int argc,char **argv) {
 
-	/* check argv */
-	//if(argc!=3) {
-	//	printf("[sic] usage: %s <logdir> <temperatur>\n",argv[0]);
-	//	return -1;
-	//}
-
 	/* main moldyn structure */
 	t_moldyn md;
 
@@ -124,9 +181,6 @@ int main(int argc,char **argv) {
 	t_tersoff_mult_params tp;
 	t_albe_mult_params ap;
 
-	/* atom injection counter */
-	int inject;
-
 	/* testing location & velocity vector */
 	t_3dvec r,v;
 	memset(&r,0,sizeof(t_3dvec));
@@ -158,11 +212,15 @@ int main(int argc,char **argv) {
 	set_potential_params(&md,&tp);
 #endif
 
-	/* cutoff radius */
+	/* cutoff radius & bondlen */
 #ifdef ALBE
 	set_cutoff(&md,ALBE_S_SI);
+	set_bondlen(&md,ALBE_S_SI,ALBE_S_C,ALBE_S_SIC);
+	//set_cutoff(&md,ALBE_S_C);
 #else
 	set_cutoff(&md,TM_S_SI);
+	set_bondlen(&md,TM_S_SI,TM_S_C,-1.0);
+	//set_cutoff(&md,TM_S_C);
 #endif
 
 	/*
@@ -243,29 +301,30 @@ int main(int argc,char **argv) {
 
 	/* set (initial) dimensions of simulation volume */
 #ifdef ALBE
-	set_dim(&md,LCNT*ALBE_LC_SI,LCNT*ALBE_LC_SI,LCNT*ALBE_LC_SI,TRUE);
-	//set_dim(&md,LCNT*ALBE_LC_C,LCNT*ALBE_LC_C,LCNT*ALBE_LC_C,TRUE);
-	//set_dim(&md,LCNT*ALBE_LC_SIC,LCNT*ALBE_LC_SIC,LCNT*ALBE_LC_SIC,TRUE);
+	set_dim(&md,LCNTX*ALBE_LC_SI,LCNTY*ALBE_LC_SI,LCNTZ*ALBE_LC_SI,TRUE);
+	//set_dim(&md,LCNTX*ALBE_LC_C,LCNTY*ALBE_LC_C,LCNTZ*ALBE_LC_C,TRUE);
+	//set_dim(&md,LCNTX*ALBE_LC_SIC,LCNTY*ALBE_LC_SIC,LCNTZ*ALBE_LC_SIC,TRUE);
 #else
-	//set_dim(&md,LCNT*LC_SI,LCNT*LC_SI,LCNT*LC_SI,TRUE);
-	//set_dim(&md,LCNT*LC_C,LCNT*LC_C,LCNT*LC_C,TRUE);
-	set_dim(&md,LCNT*TM_LC_SIC,LCNT*TM_LC_SIC,LCNT*TM_LC_SIC,TRUE);
+	set_dim(&md,LCNTX*LC_SI,LCNTY*LC_SI,LCNTZ*LC_SI,TRUE);
+	//set_dim(&md,LCNTX*LC_C,LCNTY*LC_C,LCNTZ*LC_C,TRUE);
+	//set_dim(&md,LCNTX*TM_LC_SIC,LCNTY*TM_LC_SIC,LCNTZ*TM_LC_SIC,TRUE);
 #endif
 
 	/* set periodic boundary conditions in all directions */
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
+	//
 #ifdef ALBE
 	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,
+	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
 #endif
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,LCNT,LCNT,LCNT,NULL);
-	//               1,LCNT,LCNT,LCNT,NULL);
+	               0,LCNTX,LCNTY,LCNTZ,NULL);
+	//               1,LCNTX,LCNTY,LCNTZ,NULL);
 
 	/* create zinkblende structure */
 	/*
@@ -273,20 +332,20 @@ int main(int argc,char **argv) {
 	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,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               0,LCNT,LCNT,LCNT,&r);
+	               0,LCNTX,LCNTY,LCNTZ,&r);
 	r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
 	create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               1,LCNT,LCNT,LCNT,&r);
+	               1,LCNTX,LCNTY,LCNTZ,&r);
 #else
 	r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
 	create_lattice(&md,FCC,TM_LC_SIC,SI,M_SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               0,LCNT,LCNT,LCNT,&r);
+	               0,LCNTX,LCNTY,LCNTZ,&r);
 	r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
 	create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               1,LCNT,LCNT,LCNT,&r);
+	               1,LCNTX,LCNTY,LCNTZ,&r);
 #endif
 	*/
 
@@ -330,7 +389,7 @@ 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,AVG_SKIP);
 
 	/* set p/t scaling */
 	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
@@ -343,32 +402,24 @@ int main(int argc,char **argv) {
 	thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
-	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);
-	//moldyn_add_schedule(&md,1000,1.0);
-	//moldyn_add_schedule(&md,1000,1.0);
-	/* adding atoms */
-	//for(inject=0;inject<INJECT;inject++) {
-	//	/* injecting atoms */
-	//	moldyn_add_schedule(&md,10,1.0);
-	//}
+	moldyn_add_schedule(&md,PRERUN,PRE_TAU);
 
 	/* schedule hook function */
 	memset(&hookparam,0,sizeof(t_hp));
 	hookparam.argc=argc;
 	hookparam.argv=argv;
-	moldyn_set_schedule_hook(&md,&hook,&hookparam);
+	moldyn_set_schedule_hook(&md,&sic_hook,&hookparam);
+	//moldyn_set_schedule_hook(&md,&hook_del_atom,&hookparam);
+	//moldyn_add_schedule(&md,POSTRUN,1.0);
 
 	/* activate logging */
 	moldyn_set_log_dir(&md,argv[1]);
-	moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
-	moldyn_set_log(&md,LOG_TEMPERATURE,1);
-	moldyn_set_log(&md,LOG_PRESSURE,1);
-	moldyn_set_log(&md,VISUAL_STEP,100);
-	moldyn_set_log(&md,SAVE_STEP,100);
+	moldyn_set_report(&md,"Frank Zirkelbach",R_TITLE);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,LOG_E);
+	moldyn_set_log(&md,LOG_TEMPERATURE,LOG_T);
+	moldyn_set_log(&md,LOG_PRESSURE,LOG_P);
+	moldyn_set_log(&md,VISUAL_STEP,LOG_V);
+	moldyn_set_log(&md,SAVE_STEP,LOG_S);
 	moldyn_set_log(&md,CREATE_REPORT,0);
 
 	/*