From b040d775deb32173e6536464a3e2ad95a6a5bd55 Mon Sep 17 00:00:00 2001
From: hackbard <hackbard>
Date: Mon, 27 Mar 2006 14:29:07 +0000
Subject: [PATCH] more mods

---
 Makefile        |  2 +-
 init/init.c     |  7 ++++---
 moldyn.c        | 38 +++++++++++++++++++++++++++++++++++++-
 moldyn.h        |  2 ++
 posic.c         |  2 +-
 visual/visual.c |  4 ++--
 6 files changed, 47 insertions(+), 8 deletions(-)

diff --git a/Makefile b/Makefile
index a6ba055..b6e31c0 100644
--- a/Makefile
+++ b/Makefile
@@ -5,7 +5,7 @@ OBJS=init/init.o visual/visual.o math/math.o moldyn.o
 
 all: moldyn.o posic
 
-posic:
+posic: moldyn.o $(OBJS)
 	$(CC) $(CFLAGS) -o $@ $(OBJS) $(LIBS) posic.c
 
 clean:
diff --git a/init/init.c b/init/init.c
index 07b4dc6..daeb3b1 100644
--- a/init/init.c
+++ b/init/init.c
@@ -35,16 +35,17 @@ int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin) {
 	}
 
 	v3_zero(&r);
-	v3_add(&r,&r,&o);
 	count=0;
 	
 	/* fill up the room */
+	r.x=o.x;
 	while(r.x<x) {
-		r.y=.0;
+		r.y=o.y;
 		while(r.y<y) {
-			r.z=.0;
+			r.z=o.z;
 			while(r.z<z) {
 				v3_copy(&(atom[count].r),&r);
+				atom[count].element=1;
 				count+=1;
 				for(i=0;i<3;i++) {
 					v3_add(&n,&r,&basis[i]);
diff --git a/moldyn.c b/moldyn.c
index ba3c1a3..e96cdd4 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -42,8 +42,8 @@ int create_lattice(unsigned char type,int element,double mass,double lc,
 			ret=diamond_init(a,b,c,lc,*atom,&origin);
 			break;
 		default:
-			ret=-1;
 			printf("unknown lattice type (%02x)\n",type);
+			return -1;
 	}
 
 	/* debug */
@@ -51,6 +51,7 @@ int create_lattice(unsigned char type,int element,double mass,double lc,
 		printf("ok, there is something wrong ...\n");
 		printf("calculated -> %d atoms\n",count);
 		printf("created -> %d atoms\n",ret);
+		return -1;
 	}
 
 	while(count) {
@@ -62,3 +63,38 @@ int create_lattice(unsigned char type,int element,double mass,double lc,
 	return ret;
 }
 
+int thermal_init(t_atom *atom,int count,double t) {
+
+	/*
+	 * - gaussian distribution of velocities
+	 * - velocity scaling (E = 3/2 N k T), E: kinetic energy
+	 */
+
+	int i;
+	double e,c,v;
+
+	e=.0;
+
+	for(i=0;i<count;i++) {
+		/* x direction */
+		v=gauss_rand();
+		atom[count].v.x=v;
+		e+=0.5*atom[count].mass*v*v;
+		/* y direction */
+		v=gauss_rand();
+		atom[count].v.y=v;
+		e+=0.5*atom[count].mass*v*v;
+		/* z direction */
+		v=gauss_rand();
+		atom[count].v.z=v;
+		e+=0.5*atom[count].mass*v*v;
+	}
+
+	c=sqrt((2.0*e)/(3.0*count*K_BOLTZMANN));
+
+	for(i=0;i<count;i++)
+		v3_scale(&(atom[count].v),&(atom[count].v),(1.0/c));
+
+	return 0;
+}
+
diff --git a/moldyn.h b/moldyn.h
index 1f9800c..85bbfd7 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -23,6 +23,8 @@ typedef struct s_atom {
 
 /* defines */
 
+#define K_BOLTZMANN		1.3807E-23;
+
 #define FCC			0x01
 #define DIAMOND			0x02
 
diff --git a/posic.c b/posic.c
index 6d1256f..0f05b2b 100644
--- a/posic.c
+++ b/posic.c
@@ -31,7 +31,7 @@ int main(int argc,char **argv) {
 
 	/* init */
 	printf("placing silicon atoms\n");
-	count=create_lattice(FCC,Si,M_SI,LC_SI,a,b,c,&si);
+	count=create_lattice(DIAMOND,Si,M_SI,LC_SI,a,b,c,&si);
 
 	visual_atoms(&vis,0.0,si,count);
 
diff --git a/visual/visual.c b/visual/visual.c
index ce4ceaf..7b7862e 100644
--- a/visual/visual.c
+++ b/visual/visual.c
@@ -78,8 +78,8 @@ int visual_atoms(t_visual *v,double time,t_atom *atom,int n) {
 	/* script file update */
 	dprintf(v->fd,"load xyz %s\n",file);
 	dprintf(v->fd,"spacefill 200\n");
-	dprintf(v->fd,"rotate x 11\n");
-	dprintf(v->fd,"rotate y 13\n");
+	dprintf(v->fd,"rotate x 100\n");
+	dprintf(v->fd,"rotate y 10\n");
 	dprintf(v->fd,"set ambient 20\n");
 	dprintf(v->fd,"set specular on\n");
 	sprintf(file,"%s-%.15f.ppm",v->fb,time);
-- 
2.20.1