From: hackbard <hackbard>
Date: Wed, 27 Jun 2007 07:22:39 +0000 (+0000)
Subject: added still buggy post processing functions
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?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