memset(moldyn,0,sizeof(t_moldyn));
+ moldyn->argc=argc;
+ moldyn->args=argv;
+
rand_init(&(moldyn->random),NULL,1);
moldyn->random.status|=RAND_STAT_VERBOSE;
if(!(i%s)) {
snprintf(dir,128,"%s/s-%07.f.save",
moldyn->vlsdir,moldyn->time);
- fd=open(dir,O_WRONLY|O_TRUNC|O_CREAT);
+ fd=open(dir,O_WRONLY|O_TRUNC|O_CREAT,
+ S_IRUSR|S_IWUSR);
if(fd<0) perror("[moldyn] save fd open");
else {
write(fd,moldyn,sizeof(t_moldyn));
printf("\rsched:%d, steps:%d, T:%3.1f/%3.1f P:%4.1f/%4.1f V:%6.1f",
sched->count,i,
moldyn->t,moldyn->t_avg,
- moldyn->p_avg/BAR,moldyn->p/BAR,
+ moldyn->p_avg/BAR,moldyn->gp_avg/BAR,
moldyn->volume);
fflush(stdout);
}
return 0;
}
+/*
+ * restore function
+ */
+
+int moldyn_load(t_moldyn *moldyn) {
+
+ // later ...
+
+ return 0;
+}
+
/*
* post processing functions
*/
}
}
+int analyze_bonds(t_moldyn *moldyn) {
+
+
+
+
+ return 0;
+}
+