Changes in main loop. It allows setting inner, outer loop and initial mc sw...

Samo Penic

2013-11-04 d7a113d890064e18aa9f4267c33ac71348c6ba98

 src/timestep.c

@@ -5,6 +5,27 @@
#include "general.h"
#include "timestep.h"
#include "vertexmove.h"
#include "bondflip.h"
#include "frame.h"
#include "io.h"
ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations){
   ts_uint i, j;

   centermass(vesicle);
   cell_occupation(vesicle);
   ts_fprintf(stdout, "Starting simulation (first %d x %d MC sweeps will not be recorded on disk)\n", inititer, mcsweeps);
   for(i=0;i<inititer+iterations;i++){
      for(j=0;j<mcsweeps;j++){
         single_timestep(vesicle);
      }
      centermass(vesicle);
      cell_occupation(vesicle);
      if(i>inititer){
         write_vertex_xml_file(vesicle,i-inititer);
      }
   }
   return TS_SUCCESS;
}

ts_bool single_timestep(ts_vesicle *vesicle){
    ts_bool retval;
@@ -17,16 +38,18 @@
        retval=single_verticle_timestep(vesicle,vesicle->vlist->vtx[i],rnvec);
    }

//   ts_int cnt=0;
    for(i=0;i<vesicle->blist->n;i++){
        rnvec[0]=drand48();
        rnvec[1]=drand48();
        rnvec[2]=drand48();
        //find a bond and return a pointer to a bond...
        //call single_bondflip_timestep...
//        retval=single_bondflip_timestep(vesicle,&vesicle->blist.bond[i],rnvec);
        
        retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[i],rnvec);
//   if(retval==TS_SUCCESS) cnt++;        
    } 

//   printf("Bondflip success rate in one sweep: %d/%d=%e\n", cnt,vesicle->blist->n,(double)cnt/(double)vesicle->blist->n);
   if(retval);
    return TS_SUCCESS;
}