From: hackbard Date: Wed, 27 Jun 2007 07:22:39 +0000 (+0000) Subject: added still buggy post processing functions X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=75f0a0576d76e3d49bd8c6e62ab0a6f5c1ce72ab;p=physik%2Fposic.git added still buggy post processing functions --- diff --git a/moldyn.c b/moldyn.c index e554a2f..aebd604 100644 --- a/moldyn.c +++ b/moldyn.c @@ -1805,3 +1805,102 @@ int moldyn_bc_check(t_moldyn *moldyn) { return 0; } + +/* + * postprocessing functions + */ +#define LINE_MAX 128 +int read_line(int fd,char *line) { + + int count,ret; + + count=0; + + while(1) { + if(count==LINE_MAX) return count; + ret=read(fd,line+count,1); + if(ret<0) return ret; + if(line[count]=='\n') { + line[count]='\0'; + return count+1; + } + count+=1; + } +} + +int calc_fluctuations(double start,double end,char *file) { + + int fd; + int count,ret; + double time,pot,kin,tot; + double p_m,k_m,t_m; + double p2_m,k2_m,t2_m; + double p_sum,k_sum,t_sum; + char buf[LINE_MAX]; + + fd=open(file,O_RDONLY); + if(fd<0) { + perror("[moldyn] post proc open"); + return fd; + } + + /* first calc the averages */ + p_sum=0.0; + k_sum=0.0; + t_sum=0.0; + count=0; + while(1) { + ret=read_line(fd,buf); + if(ret<0) break; +printf("%d\n",ret); + if(buf[0]=='#') continue; + sscanf(buf,"%lf %lf %lf %lf",&time,&kin,&pot,&tot); +printf("%f %f %f %f\n",time,pot,kin,tot); + //if(time>end) break; + if((time>=start)&(time<=end)) { + p_sum+=pot; + k_sum+=kin; + t_sum+=tot; + count+=1; + } + } + + p_m=p_sum/count; + k_m=k_sum/count; + t_m=t_sum/count; + + /* mean square fluctuations */ + if(lseek(fd,SEEK_SET,0)<0) { + perror("[moldyn] lseek"); + return -1; + } + count=0; + p_sum=0.0; + k_sum=0.0; + t_sum=0.0; + while(1) { + ret=read_line(fd,buf); + if(ret<0) break; + if(buf[0]=='#') continue; + sscanf(buf,"%lf %lf %lf %lf",&time,&kin,&pot,&tot); + if(time>end) break; + if((time>=start)&(time<=end)) { + p_sum+=((pot-p_m)*(pot-p_m)); + k_sum+=((kin-k_m)*(kin-k_m)); + t_sum+=((tot-t_m)*(tot-t_m)); + count+=1; + } + } + + p2_m=p_sum/count; + k2_m=k_sum/count; + t2_m=t_sum/count; + + printf("[moldyn] fluctuations (%f - %f):\n",start,end); + printf(" - averages : %f %f %f\n",k_m,p_m,t_m); + printf(" - mean square: %f %f %f\n",k2_m,p2_m,t2_m); + + close(fd); + + return 0; +} diff --git a/moldyn.h b/moldyn.h index 5160668..fc9bce7 100644 --- a/moldyn.h +++ b/moldyn.h @@ -427,4 +427,7 @@ int check_per_bound(t_moldyn *moldyn,t_3dvec *a); int moldyn_bc_check(t_moldyn *moldyn); +int read_line(int fd,char *line); +int calc_fluctuations(double start,double end,char *file); + #endif