Merge branch 'trout-rbc' of https://bitbucket.org/samop/trisurf-ng into tro...

mihaf

2014-04-11 091f7d56b288b83a32a2f7286ce532e5471ed49b

 src/timestep.c

@@ -8,54 +8,84 @@
#include "bondflip.h"
#include "frame.h"
#include "io.h"
#include "stats.h"
#include "sh.h"
#include "vesicle.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;
    char filename[255];

   ts_double r0;
   ts_double l1,l2,l3,volume=0.0,area=0.0,vmsr,bfsr, vmsrt, bfsrt;
   ts_ulong epochtime;
//    char filename[255];
   FILE *fd=fopen("statistics.csv","w");
   if(fd==NULL){
      fatal("Cannot open statistics.csv file for writing",1);
   }
   fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lambda3\n");
   centermass(vesicle);
   cell_occupation(vesicle);
   if(start_iteration<inititer) ts_fprintf(stdout, "Starting simulation (first %d x %d MC sweeps will not be recorded on disk)\n", inititer, mcsweeps);
   for(i=start_iteration;i<inititer+iterations;i++){
      vmsr=0.0;
      bfsr=0.0;
      for(j=0;j<mcsweeps;j++){
         single_timestep(vesicle);
         single_timestep(vesicle, &vmsrt, &bfsrt);
         vmsr+=vmsrt;
         bfsr+=bfsrt;
      }
      vmsr/=(ts_double)mcsweeps;
      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);
      if(i>=inititer){
         write_vertex_xml_file(vesicle,i-inititer);
         write_master_xml_file("test.pvd");
         epochtime=get_epoch();			
         gyration_eigen(vesicle, &l1, &l2, &l3);
         vesicle_volume(vesicle); //calculates just volume. Area is not added to ts_vesicle yet!
         get_area_volume(vesicle, &area,&volume); //that's why I must recalculate area (and volume for no particular reason).
         r0=getR0(vesicle);
            if(vesicle->sphHarmonics!=NULL){
             preparationSh(vesicle,r0);
             calculateYlmi(vesicle);
             calculateUlm(vesicle);
             storeUlm2(vesicle);
             saveAvgUlm2(vesicle);
            }

         fprintf(fd, "%lu %u %e %e %1.16e %1.16e %1.16e %1.16e %1.16e\n",epochtime,i,vmsr,bfsr,volume, area,l1,l2,l3);
          fflush(fd);	
      //   sprintf(filename,"timestep-%05d.pov",i-inititer);
         write_pov_file(vesicle,filename);
      //   write_pov_file(vesicle,filename);
      }
   }
   fclose(fd);
   return TS_SUCCESS;
}

ts_bool single_timestep(ts_vesicle *vesicle){
ts_bool single_timestep(ts_vesicle *vesicle,ts_double *vmsr, ts_double *bfsr){
    ts_bool retval;
    ts_double rnvec[3];
    ts_uint i,j,b;
    ts_uint vmsrcnt=0;
    for(i=0;i<vesicle->vlist->n;i++){
        rnvec[0]=drand48();
        rnvec[1]=drand48();
        rnvec[2]=drand48();
        retval=single_verticle_timestep(vesicle,vesicle->vlist->vtx[i],rnvec);
   if(retval==TS_SUCCESS) vmsrcnt++;        
    }

//   ts_int cnt=0;
   ts_int bfsrcnt=0;
    for(i=0;i<3*vesicle->vlist->n;i++){
//why is rnvec needed in bondflip?
/*        rnvec[0]=drand48();
        rnvec[1]=drand48();
        rnvec[2]=drand48();
*/ 
   b=rand() % vesicle->blist->n;
        //find a bond and return a pointer to a bond...
        //call single_bondflip_timestep...
        retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec);
//   if(retval==TS_SUCCESS) cnt++;        
   if(retval==TS_SUCCESS) bfsrcnt++;        
    }

   for(i=0;i<vesicle->poly_list->n;i++){
@@ -79,7 +109,8 @@
 

//   printf("Bondflip success rate in one sweep: %d/%d=%e\n", cnt,3*vesicle->blist->n,(double)cnt/(double)vesicle->blist->n/3.0);
   if(retval);
   *vmsr=(ts_double)vmsrcnt/(ts_double)vesicle->vlist->n;
   *bfsr=(ts_double)bfsrcnt/(ts_double)vesicle->vlist->n/3.0;
    return TS_SUCCESS;
}