Added a funciton that calculates everything needed for spherical harmonics

Samo Penic

2018-07-02 f977e8fe32b6a1a2ae85662ab35fd7c9f647cc3e

 src/timestep.c

@@ -16,6 +16,8 @@
#include<gsl/gsl_complex.h>
#include<gsl/gsl_complex_math.h>
#include<string.h>
#include <sys/stat.h>


ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations, ts_uint start_iteration){
   ts_uint i, j,k,l,m;
@@ -24,35 +26,49 @@
   ts_ulong epochtime;
   FILE *fd1,*fd2=NULL,*fd3=NULL;
    char filename[10000];
    strcpy(filename,command_line_args.path);
    strcat(filename,"statistics.csv");
   FILE *fd=fopen(filename,"w");
   //struct stat st;
   strcpy(filename,command_line_args.path);
   strcat(filename,"statistics.csv");
   //int result = stat(filename, &st);
   FILE *fd;
   if(start_iteration==0)
      fd=fopen(filename,"w");
   else
      fd=fopen(filename,"a");
   if(fd==NULL){
      fatal("Cannot open statistics.csv file for writing",1);
   }
   fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lambda3 Kc(2-9) Kc(6-9) Kc(2-end) Kc(3-6)\n");
   if(start_iteration==0)
      fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lambda3 Kc(2-9) Kc(6-9) Kc(2-end) Kc(3-6)\n");

    if(vesicle->sphHarmonics!=NULL){
        strcpy(filename,command_line_args.path);
        strcat(filename,"ulm2.csv"); 
//   int result = stat(filename, &st);
   if(start_iteration==0)
      fd2=fopen(filename,"w");
      if(fd2==NULL){
         fatal("Cannot open ulm2.csv file for writing",1);
      }
   else
      fd2=fopen(filename,"a");
   if(fd2==NULL){
      fatal("Cannot open ulm2.csv file for writing",1);
   }
   if(start_iteration==0) //file does not exist
      fprintf(fd2, "Timestep u_00^2 u_10^2 u_11^2 u_20^2 ...\n");   

   }

/* RANDOM SEED SET BY CURRENT TIME */
   epochtime=get_epoch();         
   srand48(epochtime);

   centermass(vesicle);
   cell_occupation(vesicle);
   vesicle_volume(vesicle); //needed for constant volume at this moment
    vesicle_area(vesicle); //needed for constant area at this moment
   V0=vesicle->volume; 
    A0=vesicle->area;
    vesicle_area(vesicle); //needed for constant area and stretching energy at this moment
   if(V0<0.000001) 
      V0=vesicle->volume; 
   ts_fprintf(stdout,"Setting volume V0=%.17f\n",V0);
   if(A0<0.000001)
      A0=vesicle->area;
   ts_fprintf(stdout,"Setting area A0=%.17f\n",A0);
   epsvol=4.0*sqrt(2.0*M_PI)/pow(3.0,3.0/4.0)*V0/pow(vesicle->tlist->n,3.0/2.0);
    epsarea=A0/(ts_double)vesicle->tlist->n;
  //  fprintf(stderr, "DVol=%1.16f (%1.16f), V0=%1.16f\n", epsvol,0.003e-2*V0,V0);
@@ -74,21 +90,14 @@
      bfsr/=(ts_double)mcsweeps;
      centermass(vesicle);
      cell_occupation(vesicle);
      ts_fprintf(stdout,"Done %d out of %d iterations (x %d MC sweeps).\n",i+1,inititer+iterations,mcsweeps);
            dump_state(vesicle,i);
      fd3=fopen(".status","w");
      if(fd3==NULL){
         fatal("Cannot open .status file for writing",1);
      }
      fprintf(fd3,"%d",i);
      fclose(fd3);
      if(i>=inititer){
         write_vertex_xml_file(vesicle,i-inititer);
         vesicle_volume(vesicle); //calculates just volume. 
                  vesicle_area(vesicle); //calculates area.
         write_vertex_xml_file(vesicle,i-inititer,NULL);
         write_master_xml_file(command_line_args.output_fullfilename);
         epochtime=get_epoch();         
         gyration_eigen(vesicle, &l1, &l2, &l3);
         vesicle_volume(vesicle); //calculates just volume. 
            vesicle_area(vesicle); //calculates area.
         r0=getR0(vesicle);
            if(vesicle->sphHarmonics!=NULL){
             preparationSh(vesicle,r0);
@@ -132,7 +141,14 @@
          fflush(fd);   
      //   sprintf(filename,"timestep-%05d.pov",i-inititer);
      //   write_pov_file(vesicle,filename);
      } //end if(inititer....)
      fd3=fopen(".status","w"); //write status file when everything is written to disk.
      if(fd3==NULL){
         fatal("Cannot open .status file for writing",1);
      }
      fprintf(fd3,"%d",i);
      fclose(fd3);
      ts_fprintf(stdout,"Done %d out of %d iterations (x %d MC sweeps).\n",i+1,inititer+iterations,mcsweeps);
   }
   fclose(fd);
   if(fd2!=NULL) fclose(fd2);