added post proc stuff

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index e554a2f..c130ef4 100644 (file)
--- 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;
+}