/* vim: set ts=4 sts=4 sw=4 noet : */
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#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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#include<gsl/gsl_complex.h>
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#include<gsl/gsl_complex_math.h>
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#include<string.h>
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#include <sys/stat.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,l,m;
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ts_double r0,kc1=0,kc2=0,kc3=0,kc4=0;
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ts_double l1,l2,l3,vmsr,bfsr, vmsrt, bfsrt;
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ts_ulong epochtime;
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ts_double max_z,min_z;
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FILE *fd1,*fd2=NULL,*fd3=NULL;
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char filename[10000];
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//struct stat st;
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strcpy(filename,command_line_args.path);
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strcat(filename,"statistics.csv");
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//int result = stat(filename, &st);
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FILE *fd;
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if(start_iteration==0)
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fd=fopen(filename,"w");
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else
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fd=fopen(filename,"a");
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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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if(start_iteration==0)
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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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if(vesicle->sphHarmonics!=NULL){
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strcpy(filename,command_line_args.path);
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strcat(filename,"ulm2.csv");
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// int result = stat(filename, &st);
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if(start_iteration==0)
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fd2=fopen(filename,"w");
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else
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fd2=fopen(filename,"a");
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if(fd2==NULL){
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fatal("Cannot open ulm2.csv file for writing",1);
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}
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if(start_iteration==0) //file does not exist
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fprintf(fd2, "Timestep u_00^2 u_10^2 u_11^2 u_20^2 ...\n");
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}
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/* RANDOM SEED SET BY CURRENT TIME */
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epochtime=get_epoch();
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srand48(epochtime);
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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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vesicle_area(vesicle); //needed for constant area at this moment
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if(V0<0.000001)
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V0=vesicle->volume;
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ts_fprintf(stdout,"Setting volume V0=%.17f\n",V0);
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if(A0<0.000001)
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A0=vesicle->area;
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ts_fprintf(stdout,"Setting area A0=%.17f\n",A0);
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epsvol=4.0*sqrt(2.0*M_PI)/pow(3.0,3.0/4.0)*V0/pow(vesicle->tlist->n,3.0/2.0);
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epsarea=A0/(ts_double)vesicle->tlist->n;
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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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//plane confinement
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if(vesicle->tape->plane_confinement_switch){
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min_z=1e10;
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max_z=-1e10;
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for(k=0;k<vesicle->vlist->n;k++){
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if(vesicle->vlist->vtx[k]->z > max_z) max_z=vesicle->vlist->vtx[k]->z;
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if(vesicle->vlist->vtx[k]->z < min_z) min_z=vesicle->vlist->vtx[k]->z;
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}
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vesicle->confinement_plane.force_switch=0;
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if(max_z>=vesicle->tape->plane_d/2.0){
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ts_fprintf(stdout, "Max vertex out of bounds (z>=%e). Plane set to max_z = %e.\n",vesicle->tape->plane_d/2.0,max_z);
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vesicle->confinement_plane.z_max = max_z;
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vesicle->confinement_plane.force_switch=1;
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} else {
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vesicle->confinement_plane.z_max=vesicle->tape->plane_d/2.0;
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}
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if(min_z<=-vesicle->tape->plane_d/2.0){
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ts_fprintf(stdout, "Min vertex out of bounds (z<=%e). Plane set to min_z = %e.\n",-vesicle->tape->plane_d/2.0,min_z);
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vesicle->confinement_plane.z_min = min_z;
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vesicle->confinement_plane.force_switch=1;
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} else {
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vesicle->confinement_plane.z_min=-vesicle->tape->plane_d/2.0;
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}
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ts_fprintf(stdout,"Vesicle confinement by plane set to (zmin, zmax)=(%e,%e).\n",vesicle->confinement_plane.z_min,vesicle->confinement_plane.z_max);
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if(vesicle->confinement_plane.force_switch) ts_fprintf(stdout,"Squeezing with force %e.\n",vesicle->tape->plane_F);
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}
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//end plane confinement
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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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dump_state(vesicle,i);
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if(i>=inititer){
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write_vertex_xml_file(vesicle,i-inititer,NULL);
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write_master_xml_file(command_line_args.output_fullfilename);
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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.
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vesicle_area(vesicle); //calculates area.
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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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strcpy(filename,command_line_args.path);
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strcat(filename,"state.dat");
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fd1=fopen(filename,"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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fprintf(fd2,"%u ", i);
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for(l=0;l<vesicle->sphHarmonics->l;l++){
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for(m=l;m<2*l+1;m++){
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fprintf(fd2,"%e ", gsl_complex_abs2(vesicle->sphHarmonics->ulmComplex[l][m]) );
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}
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}
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fprintf(fd2,"\n");
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fflush(fd2);
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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,vesicle->volume, vesicle->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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} //end if(inititer....)
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fd3=fopen(".status","w"); //write status file when everything is written to disk.
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if(fd3==NULL){
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fatal("Cannot open .status file for writing",1);
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}
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fprintf(fd3,"%d",i);
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fclose(fd3);
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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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}
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fclose(fd);
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if(fd2!=NULL) fclose(fd2);
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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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