From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Fri, 7 Nov 2008 18:39:19 +0000 (+0100)
Subject: added partition support in create_lattice function
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=787848dc9bf3daa2ccb76296de904688cc504a45;p=physik%2Fposic.git

added partition support in create_lattice function
---

diff --git a/mdrun.c b/mdrun.c
index 17ce277..83f501c 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -1166,24 +1166,24 @@ int main(int argc,char **argv) {
 			create_lattice(&moldyn,FCC,mdrun.lc,mdrun.fill_element,
 			               mdrun.m1,DEFAULT_ATOM_ATTR,
                                        mdrun.fill_brand,mdrun.lx,
-			               mdrun.ly,mdrun.lz,NULL);
+			               mdrun.ly,mdrun.lz,NULL,0,NULL);
 			break;
 		case DIAMOND:
 			create_lattice(&moldyn,DIAMOND,mdrun.lc,
                                        mdrun.fill_element,
 			               mdrun.m1,DEFAULT_ATOM_ATTR,
                                        mdrun.fill_brand,mdrun.lx,
-			               mdrun.ly,mdrun.lz,NULL);
+			               mdrun.ly,mdrun.lz,NULL,0,NULL);
 			break;
 		case ZINCBLENDE:
 			o.x=0.5*0.25*mdrun.lc; o.y=o.x; o.z=o.x;
 			create_lattice(&moldyn,FCC,mdrun.lc,mdrun.element1,
 			               mdrun.m1,DEFAULT_ATOM_ATTR,0,mdrun.lx,
-			               mdrun.ly,mdrun.lz,&o);
+			               mdrun.ly,mdrun.lz,&o,0,NULL);
 			o.x+=0.25*mdrun.lc; o.y=o.x; o.z=o.x;
 			create_lattice(&moldyn,FCC,mdrun.lc,mdrun.element2,
 			               mdrun.m2,DEFAULT_ATOM_ATTR,1,mdrun.lx,
-			               mdrun.ly,mdrun.lz,&o);
+			               mdrun.ly,mdrun.lz,&o,0,NULL);
 			break;
 		case NONE:
 			set_nn_dist(&moldyn,mdrun.nnd);
diff --git a/moldyn.c b/moldyn.c
index 13d7e5d..8451c44 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -513,7 +513,8 @@ int moldyn_log_shutdown(t_moldyn *moldyn) {
  */
 
 int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
-                   u8 attr,u8 brand,int a,int b,int c,t_3dvec *origin) {
+                   u8 attr,u8 brand,int a,int b,int c,t_3dvec *origin,
+                   u8 p_type,t_part_vals *p_vals) {
 
 	int new,count;
 	int ret;
@@ -571,21 +572,21 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 	switch(type) {
 		case CUBIC:
 			set_nn_dist(moldyn,lc);
-			ret=cubic_init(a,b,c,lc,atom,&orig);
+			ret=cubic_init(a,b,c,lc,atom,&orig,p_type,p_vals);
 			strcpy(name,"cubic");
 			break;
 		case FCC:
 			if(!origin)
 				v3_scale(&orig,&orig,0.5);
 			set_nn_dist(moldyn,0.5*sqrt(2.0)*lc);
-			ret=fcc_init(a,b,c,lc,atom,&orig);
+			ret=fcc_init(a,b,c,lc,atom,&orig,p_type,p_vals);
 			strcpy(name,"fcc");
 			break;
 		case DIAMOND:
 			if(!origin)
 				v3_scale(&orig,&orig,0.25);
 			set_nn_dist(moldyn,0.25*sqrt(3.0)*lc);
-			ret=diamond_init(a,b,c,lc,atom,&orig);
+			ret=diamond_init(a,b,c,lc,atom,&orig,p_type,p_vals);
 			strcpy(name,"diamond");
 			break;
 		default:
@@ -710,12 +711,14 @@ int del_atom(t_moldyn *moldyn,int tag) {
 }
 
 /* cubic init */
-int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin) {
+int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin,
+               u8 p_type,t_part_vals *p_vals) {
 
 	int count;
 	t_3dvec r;
 	int i,j,k;
 	t_3dvec o;
+	t_3dvec dist;
 
 	count=0;
 	if(origin)
@@ -723,14 +726,39 @@ int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin) {
 	else
 		v3_zero(&o);
 
+	/* shift partition values */
+	if(p_type) {
+		p_vals->p.x+=(a*lc)/2.0;
+		p_vals->p.y+=(b*lc)/2.0;
+		p_vals->p.z+=(c*lc)/2.0;
+	}
+
 	r.x=o.x;
 	for(i=0;i<a;i++) {
 		r.y=o.y;
 		for(j=0;j<b;j++) {
 			r.z=o.z;
 			for(k=0;k<c;k++) {
+				switch(p_type) {
+					case PART_INSIDE_R:
+						v3_sub(&dist,&r,&(p_vals->p));
+			if(v3_absolute_square(&dist)<(p_vals->r*p_vals->r)) {
 				v3_copy(&(atom[count].r),&r);
 				count+=1;
+			}
+						break;
+					case PART_OUTSIDE_R:
+						v3_sub(&dist,&r,&(p_vals->p));
+			if(v3_absolute_square(&dist)>=(p_vals->r*p_vals->r)) {
+				v3_copy(&(atom[count].r),&r);
+				count+=1;
+			}
+						break;
+					default:	
+						v3_copy(&(atom[count].r),&r);
+						count+=1;
+						break;
+				}
 				r.z+=lc;
 			}
 			r.y+=lc;
@@ -748,12 +776,14 @@ int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin) {
 }
 
 /* fcc lattice init */
-int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin) {
+int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin,
+             u8 p_type,t_part_vals *p_vals) {
 
 	int count;
 	int i,j,k,l;
 	t_3dvec o,r,n;
 	t_3dvec basis[3];
+	t_3dvec dist;
 
 	count=0;
 	if(origin)
@@ -770,6 +800,13 @@ int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin) {
 	basis[2].y=0.5*lc;
 	basis[2].z=0.5*lc;
 
+	/* shift partition values */
+	if(p_type) {
+		p_vals->p.x+=(a*lc)/2.0;
+		p_vals->p.y+=(b*lc)/2.0;
+		p_vals->p.z+=(c*lc)/2.0;
+	}
+
 	/* fill up the room */
 	r.x=o.x;
 	for(i=0;i<a;i++) {
@@ -778,15 +815,51 @@ int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin) {
 			r.z=o.z;
 			for(k=0;k<c;k++) {
 				/* first atom */
+				switch(p_type) {
+					case PART_INSIDE_R:
+						v3_sub(&dist,&r,&(p_vals->p));
+			if(v3_absolute_square(&dist)<(p_vals->r*p_vals->r)) {
 				v3_copy(&(atom[count].r),&r);
 				count+=1;
-				r.z+=lc;
+			}
+						break;
+					case PART_OUTSIDE_R:
+						v3_sub(&dist,&r,&(p_vals->p));
+			if(v3_absolute_square(&dist)>=(p_vals->r*p_vals->r)) {
+				v3_copy(&(atom[count].r),&r);
+				count+=1;
+			}
+						break;
+					default:
+						v3_copy(&(atom[count].r),&r);
+						count+=1;
+						break;
+				}
 				/* the three face centered atoms */
 				for(l=0;l<3;l++) {
 					v3_add(&n,&r,&basis[l]);
+					switch(p_type) {
+						case PART_INSIDE_R:
+			v3_sub(&dist,&n,&(p_vals->p));
+			if(v3_absolute_square(&dist)<(p_vals->r*p_vals->r)) {
+				v3_copy(&(atom[count].r),&r);
+				count+=1;
+			}
+							break;
+						case PART_OUTSIDE_R:
+			v3_sub(&dist,&n,&(p_vals->p));
+			if(v3_absolute_square(&dist)>=(p_vals->r*p_vals->r)) {
+				v3_copy(&(atom[count].r),&r);
+				count+=1;
+			}
+							break;
+						default:
 					v3_copy(&(atom[count].r),&n);
 					count+=1;
+							break;
+					}
 				}
+				r.z+=lc;
 			}
 			r.y+=lc;
 		}
@@ -803,12 +876,13 @@ int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin) {
 	return count;
 }
 
-int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin) {
+int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin,
+                 u8 p_type,t_part_vals *p_vals) {
 
 	int count;
 	t_3dvec o;
 
-	count=fcc_init(a,b,c,lc,atom,origin);
+	count=fcc_init(a,b,c,lc,atom,origin,p_type,p_vals);
 
 	o.x=0.25*lc;
 	o.y=0.25*lc;
@@ -816,7 +890,7 @@ int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin) {
 
 	if(origin) v3_add(&o,&o,origin);
 
-	count+=fcc_init(a,b,c,lc,&atom[count],&o);
+	count+=fcc_init(a,b,c,lc,&atom[count],&o,p_type,p_vals);
 
 	return count;
 }
diff --git a/moldyn.h b/moldyn.h
index ee0a6dc..1e9db2a 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -250,6 +250,15 @@ typedef struct s_vb {
 	int fd;
 } t_vb;
 
+typedef struct s_part_vals {
+	double r;
+	t_3dvec p;
+	t_3dvec d;
+} t_part_vals;
+
+#define PART_INSIDE_R   1
+#define PART_OUTSIDE_R  2
+
 /*
  *
  *  defines
@@ -397,13 +406,17 @@ int moldyn_set_log(t_moldyn *moldyn,u8 type,int timer);
 int moldyn_log_shutdown(t_moldyn *moldyn);
 
 int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
-                   u8 attr,u8 brand,int a,int b,int c,t_3dvec *origin);
+                   u8 attr,u8 brand,int a,int b,int c,t_3dvec *origin,
+                   u8 p_type,t_part_vals *p_vals);
 int add_atom(t_moldyn *moldyn,int element,double mass,u8 brand,u8 attr,
              t_3dvec *r,t_3dvec *v);
 int del_atom(t_moldyn *moldyn,int tag);
-int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
-int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
-int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
+int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin,
+               u8 p_type,t_part_vals *p_vals);
+int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin,
+             u8 p_type,t_part_vals *p_vals);
+int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin,
+                 u8 p_type,t_part_vals *p_vals);
 int destroy_atoms(t_moldyn *moldyn);
 
 int thermal_init(t_moldyn *moldyn,u8 equi_init);
diff --git a/sic.c b/sic.c
index e33d934..f769f6f 100644
--- a/sic.c
+++ b/sic.c
@@ -327,23 +327,23 @@ int main(int argc,char **argv) {
  #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);
+		       0,LCNTX,LCNTY,LCNTZ,NULL,0,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);
+		       1,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
  #endif
 #else
  #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);
+		       0,LCNTX,LCNTY,LCNTZ,NULL,0,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);
+		       1,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
  #endif
 #endif
 
@@ -353,20 +353,20 @@ 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,LCNTX,LCNTY,LCNTZ,&r);
+	               0,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
 	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|ATOM_ATTR_VB,
-	               1,LCNTX,LCNTY,LCNTZ,&r);
+	               1,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
  #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,LCNTX,LCNTY,LCNTZ,&r);
+	               0,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
 	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,LCNTX,LCNTY,LCNTZ,&r);
+	               1,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
  #endif
 #endif