From ccac57196d1648755ea7c0bc338a31915c21a268 Mon Sep 17 00:00:00 2001
From: hackbard <hackbard>
Date: Mon, 20 Mar 2006 14:34:19 +0000
Subject: [PATCH] added cvsignore file, more modifications

---
 .cvsignore |  5 +++++
 posic.c    | 48 +++++++++++++++++++++++++++++++++---------------
 posic.h    | 10 +++++-----
 3 files changed, 43 insertions(+), 20 deletions(-)
 create mode 100644 .cvsignore

diff --git a/.cvsignore b/.cvsignore
new file mode 100644
index 0000000..3905f95
--- /dev/null
+++ b/.cvsignore
@@ -0,0 +1,5 @@
+.cvsignore
+archive
+saves
+video
+posic
diff --git a/posic.c b/posic.c
index 006fd99..d8491f4 100644
--- a/posic.c
+++ b/posic.c
@@ -15,7 +15,10 @@ int main(int argc,char **argv) {
 	//t_si *c;
 	int i,j,runs,amount_si;
 	double time;
-	int fd;
+	int fd1,fd2;
+	unsigned char xyz[128];
+	unsigned char scr[128];
+	unsigned char ppm[128];
 
 	double tau,tau2,m,m2;
 	double deltax,deltay,deltaz,distance;
@@ -52,13 +55,6 @@ int main(int argc,char **argv) {
 	tau=TAU;
 	tau2=tau*tau;
 
-	/* rasmol */
-	printf("opening the rasmol file\n");
-	fd=open("rasmol.xyz",O_WRONLY);
-	if(fd<0) {
-		perror("rasmol file open");
-		return -1;
-	}
 
 	printf("starting velocity verlet: ");
 	fflush(stdout);
@@ -132,21 +128,43 @@ int main(int argc,char **argv) {
 		si[i].vz+=(tau*si[i].fz/m2);
 	}
 
-	time+=tau;
+	if(!(runs%10)) {
 
-	/* print out positions in rasmol format */
-	dprintf(fd,"%d\nTime %f\n",amount_si,time);
+	/* rasmol script & xyz file */
+	sprintf(xyz,"./saves/si-%.15f.xyz",time);
+	sprintf(scr,"./saves/si-%.15f.scr",time);
+	sprintf(ppm,"./video/si-%.15f.ppm",time);
+	fd1=open(xyz,O_WRONLY|O_CREAT|O_TRUNC);
+	fd2=open(scr,O_WRONLY|O_CREAT|O_TRUNC);
+	if((fd1<0)||(fd2<0)) {
+		perror("rasmol file open");
+		return -1;
+	}
+	dprintf(fd2,"load xyz %s\n",xyz);
+	dprintf(fd2,"spacefill 200\n");
+	dprintf(fd2,"rotate x 11\n");
+	dprintf(fd2,"rotate y 13\n");
+	dprintf(fd2,"set ambient 20\n");
+	dprintf(fd2,"set specular on\n");
+	dprintf(fd2,"set write on\n");
+	dprintf(fd2,"write ppm %s\n",ppm);
+	dprintf(fd1,"%d\nsilicon\n",amount_si);
 	for(i=0;i<amount_si;i++)
-		dprintf(fd,"Si %f %f %f %f\n",
+		dprintf(fd1,"Si %f %f %f %f\n",
 		        si[i].x,si[i].y,si[i].z,time);
+	close(fd1);
+	close(fd2);
+
+	}
+
+	/* increase time */
+	time+=tau;
 	printf(".");
 	fflush(stdout);
-	dprintf(fd,"\n");
 
 	}
 
-	printf("done\n");
-	close(fd);
+	printf(" done\n");
 	free(si);
 
 	return 0;
diff --git a/posic.h b/posic.h
index 93b7219..fa0846e 100644
--- a/posic.h
+++ b/posic.h
@@ -17,21 +17,21 @@
 #ifndef POSIC_H
 #define POSIC_H
 
-#define LEN_X 5
+#define LEN_X 50
 #define LX (1.0*LEN_X/2)
-#define LEN_Y 5
+#define LEN_Y 50
 #define LY (1.0*LEN_Y/2)
-#define LEN_Z 5
+#define LEN_Z 50
 #define LZ (1.0*LEN_Z/2)
 
 #define RUNS 1000
 #define TAU 0.001
 
-#define R_CUTOFF 2
+#define R_CUTOFF 20
 #define R2_CUTOFF (R_CUTOFF*R_CUTOFF)
 
 #define SI_M 1
-#define SI_LC 0.543105
+#define SI_LC 5.43105
 #define LJ_SIGMA SI_LC
 #define LJ_SIGMA_02 (LJ_SIGMA*LJ_SIGMA)
 #define LJ_SIGMA_06 (LJ_SIGMA_02*LJ_SIGMA_02*LJ_SIGMA_02)
-- 
2.39.2