From: hackbard <hackbard>
Date: Mon, 27 Mar 2006 08:55:17 +0000 (+0000)
Subject: init testing
X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=commitdiff_plain;h=706aed2512544b99ff34308fdb673b19ee884ce0

init testing
---

diff --git a/init/init.c b/init/init.c
index 1f62963..07b4dc6 100644
--- a/init/init.c
+++ b/init/init.c
@@ -9,13 +9,18 @@
 #include "../moldyn.h"
 
 /* fcc lattice init */
-int fcc_init(t_3dvec *dim,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 count;
 	int i,j;
 	t_3dvec o,r,n;
 	t_3dvec basis[3];
 	double help[3];
+	double x,y,z;
+
+	x=a*lc;
+	y=b*lc;
+	z=c*lc;
 
 	if(origin) v3_copy(&o,origin);
 	else v3_zero(&o);
@@ -34,14 +39,16 @@ int fcc_init(t_3dvec *dim,double lc,t_atom *atom,t_3dvec *origin) {
 	count=0;
 	
 	/* fill up the room */
-	while(r.x<dim->x) {
-		while(r.y<dim->y) {
-			while(r.z<dim->z) {
+	while(r.x<x) {
+		r.y=.0;
+		while(r.y<y) {
+			r.z=.0;
+			while(r.z<z) {
 				v3_copy(&(atom[count].r),&r);
 				count+=1;
 				for(i=0;i<3;i++) {
 					v3_add(&n,&r,&basis[i]);
-					if((n.x<dim->x+o.x)&&(n.y<dim->y+o.y)&&(n.z<dim->z+o.z)) {
+					if((n.x<x+o.x)&&(n.y<y+o.y)&&(n.z<z+o.z)) {
 						v3_copy(&(atom[count].r),&n);
 						count+=1;
 					}
@@ -54,9 +61,9 @@ int fcc_init(t_3dvec *dim,double lc,t_atom *atom,t_3dvec *origin) {
 	}
 
 	/* coordinate transformation */
-	help[0]=dim->x/2.0;
-	help[1]=dim->y/2.0;
-	help[2]=dim->z/2.0;
+	help[0]=x/2.0;
+	help[1]=y/2.0;
+	help[2]=z/2.0;
 	v3_set(&n,help);
 	for(i=0;i<count;i++)
 		v3_sub(&(atom[i].r),&(atom[i].r),&n);
@@ -64,12 +71,12 @@ int fcc_init(t_3dvec *dim,double lc,t_atom *atom,t_3dvec *origin) {
 	return count;
 }
 
-int diamond_init(t_3dvec *dim,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 count;
 	t_3dvec o;
 
-	count=fcc_init(dim,lc,atom,origin);
+	count=fcc_init(a,b,c,lc,atom,origin);
 
 	o.x=0.25*lc;
 	o.y=0.25*lc;
@@ -77,8 +84,7 @@ int diamond_init(t_3dvec *dim,double lc,t_atom *atom,t_3dvec *origin) {
 
 	if(origin) v3_add(&o,&o,origin);
 
-	count+=fcc_init(dim,lc,&atom[count],&o);
-
+	count+=fcc_init(a,b,c,lc,&atom[count],&o);
 
 	return count;
 }
diff --git a/init/init.h b/init/init.h
index 81bfe19..8f4e93c 100644
--- a/init/init.h
+++ b/init/init.h
@@ -14,7 +14,7 @@
 
 /* function prototypes */
 
-int fcc_init(t_3dvec *dim,double lc,t_atom *atom,t_3dvec *origin);
-int diamond_init(t_3dvec *dim,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);
 
 #endif
diff --git a/moldyn.c b/moldyn.c
index 029f7c7..ba3c1a3 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -15,13 +15,13 @@
 
 
 int create_lattice(unsigned char type,int element,double mass,double lc,
-                   t_3dvec *dim,t_atom **atom) {
+                   int a,int b,int c,t_atom **atom) {
 
 	int count;
 	int ret;
 	t_3dvec origin;
 
-	count=((dim->x/lc)*(dim->y/lc)*(dim->z/lc));
+	count=a*b*c;
 
 	if(type==FCC) count*=4;
 	if(type==DIAMOND) count*=8;
@@ -36,10 +36,10 @@ int create_lattice(unsigned char type,int element,double mass,double lc,
 
 	switch(type) {
 		case FCC:
-			ret=fcc_init(dim,lc,*atom,&origin);
+			ret=fcc_init(a,b,c,lc,*atom,&origin);
 			break;
 		case DIAMOND:
-			ret=diamond_init(dim,lc,*atom,&origin);
+			ret=diamond_init(a,b,c,lc,*atom,&origin);
 			break;
 		default:
 			ret=-1;
diff --git a/moldyn.h b/moldyn.h
index d72ac16..1f9800c 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -36,6 +36,6 @@ typedef struct s_atom {
 /* function prototypes */
 
 int create_lattice(unsigned char type,int element,double mass,double lc,
-                   t_3dvec *dim,t_atom **atom);
+                   int a,int b,int c,t_atom **atom);
 
 #endif
diff --git a/posic.c b/posic.c
index 6973278..6d1256f 100644
--- a/posic.c
+++ b/posic.c
@@ -15,7 +15,7 @@
 int main(int argc,char **argv) {
 
 	t_atom *si;
-	t_3dvec dim;
+	int a,b,c;
 
 	char fb[32]="saves/fcc_test";
 
@@ -23,15 +23,15 @@ int main(int argc,char **argv) {
 
 	int count;
 
-	dim.x=LEN_X;
-	dim.y=LEN_Y;
-	dim.z=LEN_Z;
+	a=LEN_X;
+	b=LEN_Y;
+	c=LEN_Z;
 	
 	visual_init(&vis,fb);
 
 	/* init */
 	printf("placing silicon atoms\n");
-	count=create_lattice(FCC,Si,M_SI,LC_SI,&dim,&si);
+	count=create_lattice(FCC,Si,M_SI,LC_SI,a,b,c,&si);
 
 	visual_atoms(&vis,0.0,si,count);
 
diff --git a/posic.h b/posic.h
index 1eb8e81..a26e668 100644
--- a/posic.h
+++ b/posic.h
@@ -17,19 +17,9 @@
 #ifndef POSIC_H
 #define POSIC_H
 
-#define LEN_X 50
-#define LX (1.0*LEN_X/2)
-#define LEN_Y 50
-#define LY (1.0*LEN_Y/2)
-#define LEN_Z 50
-#define LZ (1.0*LEN_Z/2)
-
 #define RUNS 15000
 #define TAU 0.001
 
-#define R_CUTOFF 20
-#define R2_CUTOFF (R_CUTOFF*R_CUTOFF)
-
 #define SI_M 1
 #define SI_LC 5.43105
 #define LJ_SIGMA SI_LC
@@ -37,6 +27,13 @@
 #define LJ_SIGMA_06 (LJ_SIGMA_02*LJ_SIGMA_02*LJ_SIGMA_02)
 #define LJ_SIGMA_12 (LJ_SIGMA_06*LJ_SIGMA_06)
 
+#define LEN_X 2
+#define LEN_Y 2
+#define LEN_Z 2
+
+#define R_CUTOFF 20
+#define R2_CUTOFF (R_CUTOFF*R_CUTOFF)
+
 #define AMOUNT_SI ((LEN_X/SI_LC)*(LEN_Y/SI_LC)*(LEN_Z/SI_LC)*2)
 
 #endif
diff --git a/visual/visual.c b/visual/visual.c
index 6ad527a..ce4ceaf 100644
--- a/visual/visual.c
+++ b/visual/visual.c
@@ -25,7 +25,7 @@ int visual_init(t_visual *v,char *filebase) {
 	memset(file,0,128+8);
 	sprintf(file,"%s.scr",v->fb);
 
-	v->fd=open(file,O_WRONLY);
+	v->fd=open(file,O_WRONLY|O_CREAT|O_TRUNC);
 	if(v->fd<0) {
 		perror("open visual fd");
 		return -1;
@@ -69,7 +69,7 @@ int visual_atoms(t_visual *v,double time,t_atom *atom,int n) {
 	};
 
 	sprintf(file,"%s-%.15f.xyz",v->fb,time);
-	fd=open(file,O_WRONLY);
+	fd=open(file,O_WRONLY|O_CREAT|O_TRUNC);
 	if(fd<0) {
 		perror("open visual save file fd");
 		return -1;
@@ -87,8 +87,8 @@ int visual_atoms(t_visual *v,double time,t_atom *atom,int n) {
 	dprintf(v->fd,"zap\n");
 
 	/* write the actual data file */
-	dprintf(fd,"Atoms at time %.15f\n",time);
 	dprintf(fd,"%d\n",n);
+	dprintf(fd,"atoms at time %.15f\n",time);
 	for(i=0;i<n;i++)
 		dprintf(fd,"%s %f %f %f\n",pse[atom[i].element],
 		                           atom[i].r.x,atom[i].r.y,atom[i].r.z);