From: hackbard <hackbard>
Date: Wed, 29 Nov 2006 22:00:26 +0000 (+0000)
Subject: fixed create_lattice routine
X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=commitdiff_plain;h=a40aa116ffcefe415a0146c9ea10918ce5b4f888

fixed create_lattice routine
---

diff --git a/moldyn.c b/moldyn.c
index 9d782d6..515a273 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -185,17 +185,15 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 	int count;
 	int ret;
 	t_3dvec origin;
-	t_atom *atom;
 
 	count=a*b*c;
-	atom=moldyn->atom;
 
 	if(type==FCC) count*=4;
 
 	if(type==DIAMOND) count*=8;
 
-	atom=malloc(count*sizeof(t_atom));
-	if(atom==NULL) {
+	moldyn->atom=malloc(count*sizeof(t_atom));
+	if(moldyn->atom==NULL) {
 		perror("malloc (atoms)");
 		return -1;
 	}
@@ -204,10 +202,10 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 
 	switch(type) {
 		case FCC:
-			ret=fcc_init(a,b,c,lc,atom,&origin);
+			ret=fcc_init(a,b,c,lc,moldyn->atom,&origin);
 			break;
 		case DIAMOND:
-			ret=diamond_init(a,b,c,lc,atom,&origin);
+			ret=diamond_init(a,b,c,lc,moldyn->atom,&origin);
 			break;
 		default:
 			printf("unknown lattice type (%02x)\n",type);
@@ -225,10 +223,10 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 	moldyn->count=count;
 
 	while(count) {
-		atom[count-1].element=element;
-		atom[count-1].mass=mass;
-		atom[count-1].attr=attr;
-		atom[count-1].bnum=bnum;
+		moldyn->atom[count-1].element=element;
+		moldyn->atom[count-1].mass=mass;
+		moldyn->atom[count-1].attr=attr;
+		moldyn->atom[count-1].bnum=bnum;
 		count-=1;
 	}
 
diff --git a/sic.c b/sic.c
index b5a8d93..95adb8a 100644
--- a/sic.c
+++ b/sic.c
@@ -14,9 +14,6 @@
 
 #include "posic.h"
 
-#define TRUE 1
-#define FALSE 0
-
 int main(int argc,char **argv) {
 
 	/* main moldyn structure */
@@ -25,7 +22,7 @@ int main(int argc,char **argv) {
 	/* potential parameters */
 	t_lj_params lj;
 	t_ho_params ho;
-	//t_tersoff_mult_params tp;
+	t_tersoff_mult_params tp;
 
 	/* misc variables, mainly to initialize stuff */
 	t_3dvec r,v;
@@ -76,13 +73,14 @@ int main(int argc,char **argv) {
 
 	/* create the lattice / place atoms */
 	printf("[sic] creating atoms\n");
-	memset(&v,0,sizeof(t_3dvec));
-	r.y=0;
-	r.z=0;
-	r.x=0.23*sqrt(3.0)*LC_SI/2.0;
-	add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
-	r.x=-r.x;
-	add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+	//memset(&v,0,sizeof(t_3dvec));
+	//r.y=0;
+	//r.z=0;
+	//r.x=0.23*sqrt(3.0)*LC_SI/2.0;
+	//add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+	//r.x=-r.x;
+	//add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,10,10,10);
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");
diff --git a/visual/visual.c b/visual/visual.c
index 427e765..88bc6e6 100644
--- a/visual/visual.c
+++ b/visual/visual.c
@@ -92,6 +92,7 @@ int visual_atoms(t_visual *v,double time,t_atom *atom,int n) {
 	dprintf(v->fd,"rotate y 10\n");
 	dprintf(v->fd,"set ambient 20\n");
 	dprintf(v->fd,"set specular on\n");
+	dprintf(v->fd,"set boundbox on\n");
 	//dprintf(v->fd,"label\n");
 	sprintf(file,"%s-%.15f.ppm",v->fb,time);
 	dprintf(v->fd,"write ppm %s\n",file);