X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=60df74b93b9e96318c11b3bc2056ef9cbf1b45d9;hb=043b240b2312c1166440d11928e12fa3ad187086;hp=5bdfeeab8b0cf7c64c5398146d2e5a49d6937a20;hpb=d4af1d076a5e811d5c35832e7ea5f720554b295b;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 5bdfeea..60df74b 100644
--- a/sic.c
+++ b/sic.c
@@ -8,92 +8,234 @@
 #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	4
+typedef struct s_hp {
+	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;
+/* include the config file */
+#include "config.h"
 
-	md=moldyn;
+int insert_atoms(t_moldyn *moldyn) {
+
+	int i,j;
+	u8 run;
+	t_3dvec r,v,dist;
+	double d,dmin;
 
-// vortrag
-set_temperature(moldyn,(4-md->schedule.count)*1000.0);
-set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+	t_atom *atom;
 
-return 0;
+	atom=moldyn->atom;
 
-	printf("\nschedule hook: ");
+	v.x=0; v.y=0; v.z=0;
 
-	if(!(md->schedule.count%2)) {
-		/* add carbon at random place, and enable t scaling */
-		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))*md->dim.x;
-			r.y=rand_get_double(&(md->random))*md->dim.y;
-			r.z=rand_get_double(&(md->random))*md->dim.z;
-			for(i=0;i<md->count;i++) {
-				atom=&(md->atom[i]);
+#ifdef INS_TETRA
+			// tetrahedral
+			r.x=0.0;
+			r.y=0.0;
+			r.z=0.0;
+#endif
+#ifdef INS_HEXA
+			// 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;
+#endif
+#ifdef INS_110DB
+			// 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;
+			moldyn->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI;
+			moldyn->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
+#endif
+#ifdef INS_001DB
+			// 001 dumbbell
+			r.x=(-0.5+0.25)*ALBE_LC_SI;
+			r.y=(-0.5+0.25)*ALBE_LC_SI;
+			r.z=(-0.5+0.25+0.125)*ALBE_LC_SI;
+			moldyn->atom[4372].r.z=(-0.5+0.25-0.125)*ALBE_LC_SI;
+#endif
+#ifdef INS_USER
+			// 001 dumbbell
+			r.x=INS_UX*ALBE_LC_SI;
+			r.y=INS_UY*ALBE_LC_SI;
+			r.z=INS_UZ*ALBE_LC_SI;
+#endif
+#ifdef INS_RAND
+			// 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;
+#endif
+			// offset
+			r.x+=INS_OFFSET;
+			r.y+=INS_OFFSET;
+			r.z+=INS_OFFSET;
+			/* assume valid coordinates */
+			run=0;
+			dmin=10000000000.0;		// for sure too high!
+			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);
-				if(d>TM_R_C)
-					run=0;
+				/* reject coordinates */
+				if(d<INS_R_C) {
+					//printf("atom %d - %f\n",i,d);
+					run=1;
+					break;
+				}
+				if(d<dmin)
+					dmin=d;
 			}
 		}
-		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|\
+			 INS_ATTR,
 		         &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);
+		printf(" %02d: atom %d | %f %f %f | %f\n",
+		       j,moldyn->count-1,r.x,r.y,r.z,dmin);
 	}
 
 	return 0;
 }
 
-int main(int argc,char **argv) {
+int sic_hook(void *moldyn,void *hook_params) {
+
+	t_hp *hp;
+	t_moldyn *md;
+	int steps;
+	double tau;
+	double dt;
+
+	hp=hook_params;
+	md=moldyn;
+
+	tau=1.0;
+	steps=0;
+
+	/* switch on t scaling */
+	if(md->schedule.count==0)
+		set_pt_scale(md,0,0,T_SCALE_BERENDSEN,T_SCALE_TAU);
+
+	/* my lousy state machine ! */
+
+	/* switch to insert state immediately */
+	if(hp->state==STATE_PRERUN)
+		hp->state=STATE_INSERT;
+	
+	switch(hp->state) {
+		case STATE_INSERT:
+			goto insert;
+			break;
+		case STATE_POSTRUN:
+			goto postrun;
+			break;
+		default:
+			printf("[sic hook] unknown state\n");
+			return -1;
+	}
+
+	/* act according to state */
+
+insert:
 
-	/* check argv */
-	if(argc!=3) {
-		printf("[sic] usage: %s <logdir> <temperatur>\n",argv[0]);
-		return -1;
+	/* immediately go on if no job is to be done */
+	if(hp->insert_count==INS_RUNS) {
+		printf("    --- insert run return ---\n");
+		hp->state=STATE_POSTRUN;
+		goto postrun;
 	}
 
+	/* assigne values */
+	steps=INS_RELAX;
+	tau=INS_TAU;
+
+	/* check temperature */
+	dt=md->t_avg-md->t_ref;
+	if(dt<0)
+		dt=-dt;
+	if(dt>INS_DELTA_TC)
+		goto addsched;
+
+	/* else -> insert atoms */
+	hp->insert_count+=1;
+	printf("   ### insert atoms (%d/%d) ###\n",
+	       hp->insert_count*INS_ATOMS,INS_RUNS*INS_ATOMS);
+	insert_atoms(md);
+	goto addsched;
+
+postrun:
+
+	/* immediately return if no job is to be done */
+	if(hp->postrun_count==POST_RUNS) {
+		printf("    --- post run return ---\n");
+		return 0;
+	}
+
+	/* assigne values */
+	steps=POST_RELAX;
+	tau=POST_TAU;
+
+	/* check temperature */
+	dt=md->t_avg-md->t_ref;
+	if(dt<0)
+		dt=-dt;
+	if(dt>POST_DELTA_TC)
+		goto addsched;
+
+	/* postrun action */
+	hp->postrun_count+=1;
+	printf(" ### postrun (%d/%d) ###\n",
+	       hp->postrun_count,POST_RUNS);
+	set_temperature(md,md->t_ref-POST_DT);
+
+addsched:
+
+	/* reset the average counters */
+	average_reset(md);
+
+	/* add schedule */
+	moldyn_add_schedule(md,steps,tau);
+
+	return 0;
+}
+
+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;
 
-	/* atom injection counter */
-	int inject;
-
 	/* testing location & velocity vector */
 	t_3dvec r,v;
 	memset(&r,0,sizeof(t_3dvec));
@@ -125,11 +267,15 @@ 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
 
 	/*
@@ -210,52 +356,79 @@ 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,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);
+ #ifdef INIT_SI
+	set_dim(&md,LCNTX*ALBE_LC_SI,LCNTY*ALBE_LC_SI,LCNTZ*ALBE_LC_SI,TRUE);
+ #endif
+ #ifdef INIT_C
+	set_dim(&md,LCNTX*ALBE_LC_C,LCNTY*ALBE_LC_C,LCNTZ*ALBE_LC_C,TRUE);
+ #endif
+ #ifdef INIT_3CSIC
+	set_dim(&md,LCNTX*ALBE_LC_SIC,LCNTY*ALBE_LC_SIC,LCNTZ*ALBE_LC_SIC,TRUE);
+ #endif
 #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);
-	set_dim(&md,8*TM_LC_SIC,8*TM_LC_SIC,8*TM_LC_SIC,TRUE);
+ #ifdef INIT_SI
+	set_dim(&md,LCNTX*LC_SI,LCNTY*LC_SI,LCNTZ*LC_SI,TRUE);
+ #endif
+ #ifdef INIT_C
+	set_dim(&md,LCNTX*LC_C,LCNTY*LC_C,LCNTZ*LC_C,TRUE);
+ #endif
+ #ifdef INIT_3CSIC
+	set_dim(&md,LCNTX*TM_LC_SIC,LCNTY*TM_LC_SIC,LCNTZ*TM_LC_SIC,TRUE);
+ #endif
 #endif
 
 	/* set periodic boundary conditions in all directions */
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
+
+	// diamond
 #ifdef ALBE
-	//create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
-	//create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+ #ifdef INIT_SI
+	create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       0,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
+ #ifdef INIT_C
+	create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       1,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
 #else
-	//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+ #ifdef INIT_SI
+	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       0,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
+ #ifdef INIT_C
+	create_lattice(&md,DIAMOND,LC_C,SI,M_SI,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+		       1,LCNTX,LCNTY,LCNTZ,NULL);
+ #endif
 #endif
-	//               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	//               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	//               0,8,8,8,NULL);
-	//               1,8,8,8,NULL);
 
-	/* create zinkblende structure */
-	/**/
-#ifdef ALBE
+	// zinkblende 
+#ifdef INIT_3CSIC
+ #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,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               0,8,8,8,&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,
-	               1,8,8,8,&r);
-#else
+	               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,
-	               0,8,8,8,&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,
-	               1,8,8,8,&r);
+	               1,LCNTX,LCNTY,LCNTZ,&r);
+ #endif
 #endif
-	/**/
 
 	/* check for right atom placing */
 	moldyn_bc_check(&md);
@@ -297,48 +470,42 @@ int main(int argc,char **argv) {
 	set_pressure(&md,BAR);
 
 	/* set amount of steps to skip before average calc */
-	set_mean_skip(&md,500);
+	set_avg_skip(&md,AVG_SKIP);
 
 	/* 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);
-	//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);
-	//}
-
+	moldyn_add_schedule(&md,PRERUN,PRE_TAU);
 
 	/* schedule hook function */
-	moldyn_set_schedule_hook(&md,&hook,NULL);
+	memset(&hookparam,0,sizeof(t_hp));
+	hookparam.argc=argc;
+	hookparam.argv=argv;
+	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);
 
+	/* next neighbour distance for critical checking */
+	set_nn_dist(&md,0.25*ALBE_LC_SI*sqrt(3.0));
+
 	/*
 	 * let's do the actual md algorithm now
 	 *