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more changes ..
author
hackbard
<hackbard>
Mon, 20 Mar 2006 20:50:41 +0000
(20:50 +0000)
committer
hackbard
<hackbard>
Mon, 20 Mar 2006 20:50:41 +0000
(20:50 +0000)
posic.c
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diff --git
a/posic.c
b/posic.c
index
d8491f4
..
997127e
100644
(file)
--- a/
posic.c
+++ b/
posic.c
@@
-55,6
+55,13
@@
int main(int argc,char **argv) {
tau=TAU;
tau2=tau*tau;
tau=TAU;
tau2=tau*tau;
+ /* rasmol script file */
+ sprintf(scr,"./saves/si.scr");
+ fd2=open(scr,O_WRONLY|O_CREAT|O_TRUNC);
+ if(fd2<0) {
+ perror("rasmol script file open");
+ return -1;
+ }
printf("starting velocity verlet: ");
fflush(stdout);
printf("starting velocity verlet: ");
fflush(stdout);
@@
-132,12
+139,10
@@
int main(int argc,char **argv) {
/* rasmol script & xyz file */
sprintf(xyz,"./saves/si-%.15f.xyz",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);
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");
+ if(fd1<0) {
+ perror("rasmol xyz file open");
return -1;
}
dprintf(fd2,"load xyz %s\n",xyz);
return -1;
}
dprintf(fd2,"load xyz %s\n",xyz);
@@
-146,14
+151,13
@@
int main(int argc,char **argv) {
dprintf(fd2,"rotate y 13\n");
dprintf(fd2,"set ambient 20\n");
dprintf(fd2,"set specular on\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(fd2,"write ppm %s\n",ppm);
+ dprintf(fd2,"zap\n");
dprintf(fd1,"%d\nsilicon\n",amount_si);
for(i=0;i<amount_si;i++)
dprintf(fd1,"Si %f %f %f %f\n",
si[i].x,si[i].y,si[i].z,time);
close(fd1);
dprintf(fd1,"%d\nsilicon\n",amount_si);
for(i=0;i<amount_si;i++)
dprintf(fd1,"Si %f %f %f %f\n",
si[i].x,si[i].y,si[i].z,time);
close(fd1);
- close(fd2);
}
}
@@
-165,6
+169,7
@@
int main(int argc,char **argv) {
}
printf(" done\n");
}
printf(" done\n");
+ close(fd2);
free(si);
return 0;
free(si);
return 0;