X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.c;h=c130ef442b838175272e62f375daa4fbaa8e199b;hb=58fd691b276fbe87593036714f26dbfe7486cbeb;hp=e554a2fc2cd62a7a33ee4228dc7c10a574584893;hpb=92ef07d77a4c879527180224acea73a3f6564497;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index e554a2f..c130ef4 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -404,11 +404,14 @@ int moldyn_log_shutdown(t_moldyn *moldyn) {
 	if(moldyn->rfd) {
 		dprintf(moldyn->rfd,report_end);
 		close(moldyn->rfd);
-		snprintf(sc,255,"cd %s && pdflatex report",moldyn->vlsdir);
+		snprintf(sc,255,"cd %s && pdflatex report >/dev/null 2>&1",
+		         moldyn->vlsdir);
 		system(sc);
-		snprintf(sc,255,"cd %s && pdflatex report",moldyn->vlsdir);
+		snprintf(sc,255,"cd %s && pdflatex report >/dev/null 2>&1",
+		         moldyn->vlsdir);
 		system(sc);
-		snprintf(sc,255,"cd %s && dvipdf report",moldyn->vlsdir);
+		snprintf(sc,255,"cd %s && dvipdf report >/dev/null 2>&1",
+		         moldyn->vlsdir);
 		system(sc);
 	}
 	if(&(moldyn->vis)) visual_tini(&(moldyn->vis));
@@ -1385,8 +1388,9 @@ return 0;
 	}
 
 		/* check for hooks */
-		if(sched->hook)
-			sched->hook(moldyn,sched->hook_params);
+		if(sched->count+1<sched->total_sched)
+			if(sched->hook)
+				sched->hook(moldyn,sched->hook_params);
 
 		/* get a new info line */
 		printf("\n");
@@ -1805,3 +1809,133 @@ int moldyn_bc_check(t_moldyn *moldyn) {
 
 	return 0;
 }
+
+/*
+ * postprocessing functions
+ */
+
+int get_line(int fd,char *line,int max) {
+
+	int count,ret;
+
+	count=0;
+
+	while(1) {
+		if(count==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,t_moldyn *moldyn) {
+
+	int fd;
+	int count,ret;
+	double time,pot,kin,tot;
+	double p_sum,k_sum,t_sum;
+	char buf[64];
+	char file[128+7];
+
+	printf("[moldyn] calculating energy fluctuations [eV]:\n");
+
+	snprintf(file,128+7,"%s/energy",moldyn->vlsdir);
+	fd=open(file,O_RDONLY);
+	if(fd<0) {
+		perror("[moldyn] post proc energy open");
+		return fd;
+	}
+
+	/* first calc the averages */
+	p_sum=0.0;
+	k_sum=0.0;
+	t_sum=0.0;
+	count=0;
+	while(1) {
+		ret=get_line(fd,buf,63);
+		if(ret<=0) break;
+		if(buf[0]=='#') continue;
+		sscanf(buf,"%lf %lf %lf %lf",&time,&kin,&pot,&tot);
+		if(time<start) continue;
+		if(time>end) break;
+		p_sum+=pot;
+		k_sum+=kin;
+		t_sum+=tot;
+		count+=1;
+	}
+
+	moldyn->p_m=p_sum/count;
+	moldyn->k_m=k_sum/count;
+	moldyn->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=get_line(fd,buf,63);
+		if(ret<=0) break;
+		if(buf[0]=='#') continue;
+		sscanf(buf,"%lf %lf %lf %lf",&time,&kin,&pot,&tot);
+		if(time<start) continue;
+		if(time>end) break;
+		k_sum+=((kin-moldyn->k_m)*(kin-moldyn->k_m));
+		p_sum+=((pot-moldyn->p_m)*(pot-moldyn->p_m));
+		t_sum+=((tot-moldyn->t_m)*(tot-moldyn->t_m));
+		count+=1;
+	}
+
+	moldyn->dp2_m=p_sum/count;
+	moldyn->dk2_m=k_sum/count;
+	moldyn->dt2_m=t_sum/count;
+
+	printf("  averages   : %f %f %f\n",moldyn->k_m,
+	                                moldyn->p_m,
+	                                moldyn->t_m);
+	printf("  mean square: %f %f %f\n",moldyn->dk2_m,
+	                                   moldyn->dp2_m,
+	                                   moldyn->dt2_m);
+
+	close(fd);
+
+	return 0;
+}
+
+int get_heat_capacity(t_moldyn *moldyn) {
+
+	double temp2,mass,ighc;
+	int i;
+
+	/* (temperature average)^2 */
+	temp2=2.0*moldyn->k_m*EV/(3.0*K_BOLTZMANN);
+	printf("[moldyn] specific heat capacity for T=%f K [J/(kg K)]\n",temp2);
+	temp2*=temp2;
+
+	/* total mass */
+	mass=0.0;
+	for(i=0;i<moldyn->count;i++)
+		mass+=moldyn->atom[i].mass;
+
+	/* ideal gas contribution */
+	ighc=3.0*moldyn->count*K_BOLTZMANN/2.0;
+	printf("  ideal gas contribution: %f\n",ighc/mass*KILOGRAM/JOULE);
+
+	moldyn->c_v_nvt=moldyn->dp2_m*moldyn->count*moldyn->count*EV/(K_BOLTZMANN*temp2)+ighc;
+	moldyn->c_v_nvt/=mass;
+	moldyn->c_v_nve=ighc/(1.0-(moldyn->dp2_m*moldyn->count*moldyn->count*EV/(ighc*K_BOLTZMANN*temp2)));
+	moldyn->c_v_nve/=mass;
+
+	printf("  NVE: %f\n",moldyn->c_v_nve*KILOGRAM/JOULE);
+	printf("  NVT: %f\n",moldyn->c_v_nvt*KILOGRAM/JOULE);
+
+	return 0;
+}