X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.c;h=8451c4436f43db2213bec83677c359fb4062f133;hb=787848dc9bf3daa2ccb76296de904688cc504a45;hp=13d7e5d60384039160b3be934952858c8859ade6;hpb=4416acfc0eb87fa9d6a5e3671e22181591836fe9;p=physik%2Fposic.git

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;
 }