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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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| | | |
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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; |
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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 lmabda3\n"); |
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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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| | | 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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| | | get_area_volume(vesicle, &area,&volume); |
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| | | fprintf(fd, "%lu %u %e %e %e %e %e %e %e\n",epochtime,i,vmsr,bfsr,volume, area,l1,l2,l3); |
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| | | |
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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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| | | |
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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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| | | ts_bool single_timestep(ts_vesicle *vesicle,ts_double *vmsr, ts_double *bfsr){ |
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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 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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