#include<stdlib.h>
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#include<stdio.h>
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#include<math.h>
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//#include "io.h"
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#include "general.h"
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#include "timestep.h"
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#include "vertexmove.h"
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#include "bondflip.h"
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#include "frame.h"
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#include "io.h"
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#include "stats.h"
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#include "sh.h"
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#include "shcomplex.h"
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#include "vesicle.h"
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ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations, ts_uint start_iteration){
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ts_uint i, j,k;
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ts_double r0,kc1,kc2,kc3,kc4;
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ts_double l1,l2,l3,volume=0.0,area=0.0,vmsr,bfsr, vmsrt, bfsrt;
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ts_ulong epochtime;
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FILE *fd1;
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// char filename[255];
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FILE *fd=fopen("statistics.csv","w");
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if(fd==NULL){
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fatal("Cannot open statistics.csv file for writing",1);
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}
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fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lambda3 Kc(2-9) Kc(6-9) Kc(2-end) Kc(3-6)\n");
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centermass(vesicle);
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cell_occupation(vesicle);
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vesicle_volume(vesicle); //needed for constant volume at this moment
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if(start_iteration<inititer) ts_fprintf(stdout, "Starting simulation (first %d x %d MC sweeps will not be recorded on disk)\n", inititer, mcsweeps);
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for(i=start_iteration;i<inititer+iterations;i++){
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vmsr=0.0;
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bfsr=0.0;
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/* vesicle_volume(vesicle);
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fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume); */
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for(j=0;j<mcsweeps;j++){
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single_timestep(vesicle, &vmsrt, &bfsrt);
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vmsr+=vmsrt;
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bfsr+=bfsrt;
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}
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/*
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vesicle_volume(vesicle);
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fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume); */
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vmsr/=(ts_double)mcsweeps;
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bfsr/=(ts_double)mcsweeps;
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centermass(vesicle);
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cell_occupation(vesicle);
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ts_fprintf(stdout,"Done %d out of %d iterations (x %d MC sweeps).\n",i+1,inititer+iterations,mcsweeps);
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dump_state(vesicle,i);
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if(i>=inititer){
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write_vertex_xml_file(vesicle,i-inititer);
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write_master_xml_file("test.pvd");
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epochtime=get_epoch();
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gyration_eigen(vesicle, &l1, &l2, &l3);
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vesicle_volume(vesicle); //calculates just volume. Area is not added to ts_vesicle yet!
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get_area_volume(vesicle, &area,&volume); //that's why I must recalculate area (and volume for no particular reason).
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r0=getR0(vesicle);
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if(vesicle->sphHarmonics!=NULL){
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preparationSh(vesicle,r0);
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//calculateYlmi(vesicle);
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calculateUlmComplex(vesicle);
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storeUlmComplex2(vesicle);
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saveAvgUlm2(vesicle);
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kc1=calculateKc(vesicle, 2,9);
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kc2=calculateKc(vesicle, 6,9);
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kc3=calculateKc(vesicle, 2,vesicle->sphHarmonics->l);
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kc4=calculateKc(vesicle, 3,6);
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fd1=fopen("state.dat","w");
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fprintf(fd1,"%e %e\n",vesicle->volume, getR0(vesicle));
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for(k=0;k<vesicle->vlist->n;k++){
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fprintf(fd1,"%e %e %e %e %e\n",
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vesicle->vlist->vtx[k]->x,
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vesicle->vlist->vtx[k]->y,
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vesicle->vlist->vtx[k]->z,
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vesicle->vlist->vtx[k]->solAngle,
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vesicle->vlist->vtx[k]->relR
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);
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}
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fclose(fd1);
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}
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fprintf(fd, "%lu %u %e %e %1.16e %1.16e %1.16e %1.16e %1.16e %1.16e %1.16e %1.16e %1.16e\n",epochtime,i,vmsr,bfsr,volume, area,l1,l2,l3,kc1, kc2, kc3,kc4);
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fflush(fd);
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// sprintf(filename,"timestep-%05d.pov",i-inititer);
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// write_pov_file(vesicle,filename);
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}
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}
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fclose(fd);
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return TS_SUCCESS;
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}
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ts_bool single_timestep(ts_vesicle *vesicle,ts_double *vmsr, ts_double *bfsr){
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// vesicle_volume(vesicle);
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// fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume);
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ts_bool retval;
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ts_double rnvec[3];
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ts_uint i,j, b;
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ts_uint vmsrcnt=0;
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for(i=0;i<vesicle->vlist->n;i++){
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rnvec[0]=drand48();
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rnvec[1]=drand48();
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rnvec[2]=drand48();
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retval=single_verticle_timestep(vesicle,vesicle->vlist->vtx[i],rnvec);
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if(retval==TS_SUCCESS) vmsrcnt++;
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}
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ts_int bfsrcnt=0;
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for(i=0;i<3*vesicle->vlist->n;i++){
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b=rand() % vesicle->blist->n;
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//find a bond and return a pointer to a bond...
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//call single_bondflip_timestep...
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retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec);
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// b++; retval=TS_FAIL;
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if(retval==TS_SUCCESS) bfsrcnt++;
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}
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for(i=0;i<vesicle->poly_list->n;i++){
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for(j=0;j<vesicle->poly_list->poly[i]->vlist->n;j++){
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rnvec[0]=drand48();
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rnvec[1]=drand48();
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rnvec[2]=drand48();
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retval=single_poly_vertex_move(vesicle,vesicle->poly_list->poly[i],vesicle->poly_list->poly[i]->vlist->vtx[j],rnvec);
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}
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}
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for(i=0;i<vesicle->filament_list->n;i++){
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for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){
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rnvec[0]=drand48();
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rnvec[1]=drand48();
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rnvec[2]=drand48();
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retval=single_filament_vertex_move(vesicle,vesicle->filament_list->poly[i],vesicle->filament_list->poly[i]->vlist->vtx[j],rnvec);
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}
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}
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// printf("Bondflip success rate in one sweep: %d/%d=%e\n", cnt,3*vesicle->blist->n,(double)cnt/(double)vesicle->blist->n/3.0);
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*vmsr=(ts_double)vmsrcnt/(ts_double)vesicle->vlist->n;
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*bfsr=(ts_double)bfsrcnt/(ts_double)vesicle->vlist->n/3.0;
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// vesicle_volume(vesicle);
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// fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume);
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return TS_SUCCESS;
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}
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