| commit | author | age | ||
| d7639a | 1 | #include<stdlib.h> |
| SP | 2 | #include<stdio.h> |
| aec47d | 3 | #include<math.h> |
| SP | 4 | //#include "io.h" |
| 5 | #include "general.h" | |
| 6 | #include "timestep.h" | |
| 7 | #include "vertexmove.h" | |
| 30ee9c | 8 | #include "bondflip.h" |
| d7a113 | 9 | #include "frame.h" |
| SP | 10 | #include "io.h" |
| 37d14a | 11 | #include "stats.h" |
| dc77e8 | 12 | #include "sh.h" |
| SP | 13 | #include "vesicle.h" |
| fedf2b | 14 | |
| 626811 | 15 | ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations, ts_uint start_iteration){ |
| d7a113 | 16 | ts_uint i, j; |
| dc77e8 | 17 | ts_double r0; |
| 37d14a | 18 | ts_double l1,l2,l3,volume=0.0,area=0.0,vmsr,bfsr, vmsrt, bfsrt; |
| SP | 19 | ts_ulong epochtime; |
| fe24d2 | 20 | // char filename[255]; |
| 37d14a | 21 | FILE *fd=fopen("statistics.csv","w"); |
| SP | 22 | if(fd==NULL){ |
| 23 | fatal("Cannot open statistics.csv file for writing",1); | |
| 24 | } | |
| 632960 | 25 | fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lambda3\n"); |
| d7a113 | 26 | centermass(vesicle); |
| SP | 27 | cell_occupation(vesicle); |
| 626811 | 28 | if(start_iteration<inititer) ts_fprintf(stdout, "Starting simulation (first %d x %d MC sweeps will not be recorded on disk)\n", inititer, mcsweeps); |
| SP | 29 | for(i=start_iteration;i<inititer+iterations;i++){ |
| 37d14a | 30 | vmsr=0.0; |
| SP | 31 | bfsr=0.0; |
| d7a113 | 32 | for(j=0;j<mcsweeps;j++){ |
| 37d14a | 33 | single_timestep(vesicle, &vmsrt, &bfsrt); |
| SP | 34 | vmsr+=vmsrt; |
| 35 | bfsr+=bfsrt; | |
| d7a113 | 36 | } |
| 37d14a | 37 | vmsr/=(ts_double)mcsweeps; |
| SP | 38 | bfsr/=(ts_double)mcsweeps; |
| d7a113 | 39 | centermass(vesicle); |
| SP | 40 | cell_occupation(vesicle); |
| f8e6ba | 41 | ts_fprintf(stdout,"Done %d out of %d iterations (x %d MC sweeps).\n",i+1,inititer+iterations,mcsweeps); |
| 1ab449 | 42 | dump_state(vesicle,i); |
| 58230a | 43 | if(i>=inititer){ |
| d7a113 | 44 | write_vertex_xml_file(vesicle,i-inititer); |
| 37d14a | 45 | write_master_xml_file("test.pvd"); |
| SP | 46 | epochtime=get_epoch(); |
| 47 | gyration_eigen(vesicle, &l1, &l2, &l3); | |
| 632960 | 48 | vesicle_volume(vesicle); //calculates just volume. Area is not added to ts_vesicle yet! |
| SP | 49 | get_area_volume(vesicle, &area,&volume); //that's why I must recalculate area (and volume for no particular reason). |
| dc77e8 | 50 | r0=getR0(vesicle); |
| 632960 | 51 | if(vesicle->sphHarmonics!=NULL){ |
| SP | 52 | preparationSh(vesicle,r0); |
| 53 | calculateYlmi(vesicle); | |
| 54 | calculateUlm(vesicle); | |
| 55 | storeUlm2(vesicle); | |
| 56 | saveAvgUlm2(vesicle); | |
| 57 | } | |
| dc77e8 | 58 | |
| 632960 | 59 | 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); |
| SP | 60 | fflush(fd); |
| 144784 | 61 | // sprintf(filename,"timestep-%05d.pov",i-inititer); |
| fe24d2 | 62 | // write_pov_file(vesicle,filename); |
| d7a113 | 63 | } |
| SP | 64 | } |
| 37d14a | 65 | fclose(fd); |
| d7a113 | 66 | return TS_SUCCESS; |
| SP | 67 | } |
| d7639a | 68 | |
| 37d14a | 69 | ts_bool single_timestep(ts_vesicle *vesicle,ts_double *vmsr, ts_double *bfsr){ |
| d7639a | 70 | ts_bool retval; |
| SP | 71 | ts_double rnvec[3]; |
| fedf2b | 72 | ts_uint i,j,b; |
| 37d14a | 73 | ts_uint vmsrcnt=0; |
| aec47d | 74 | for(i=0;i<vesicle->vlist->n;i++){ |
| d7639a | 75 | rnvec[0]=drand48(); |
| SP | 76 | rnvec[1]=drand48(); |
| 77 | rnvec[2]=drand48(); | |
| aec47d | 78 | retval=single_verticle_timestep(vesicle,vesicle->vlist->vtx[i],rnvec); |
| 37d14a | 79 | if(retval==TS_SUCCESS) vmsrcnt++; |
| d7639a | 80 | } |
| SP | 81 | |
| 37d14a | 82 | ts_int bfsrcnt=0; |
| fedf2b | 83 | for(i=0;i<3*vesicle->vlist->n;i++){ |
| 142a67 | 84 | b=rand() % vesicle->blist->n; |
| d7639a | 85 | //find a bond and return a pointer to a bond... |
| SP | 86 | //call single_bondflip_timestep... |
| 142a67 | 87 | retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec); |
| 37d14a | 88 | if(retval==TS_SUCCESS) bfsrcnt++; |
| fedf2b | 89 | } |
| M | 90 | |
| 91 | for(i=0;i<vesicle->poly_list->n;i++){ | |
| 58230a | 92 | for(j=0;j<vesicle->poly_list->poly[i]->vlist->n;j++){ |
| M | 93 | rnvec[0]=drand48(); |
| 94 | rnvec[1]=drand48(); | |
| 95 | rnvec[2]=drand48(); | |
| 96 | retval=single_poly_vertex_move(vesicle,vesicle->poly_list->poly[i],vesicle->poly_list->poly[i]->vlist->vtx[j],rnvec); | |
| 97 | } | |
| fedf2b | 98 | } |
| M | 99 | |
| 58230a | 100 | |
| M | 101 | for(i=0;i<vesicle->filament_list->n;i++){ |
| 102 | for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){ | |
| 103 | rnvec[0]=drand48(); | |
| 104 | rnvec[1]=drand48(); | |
| 105 | rnvec[2]=drand48(); | |
| 106 | retval=single_filament_vertex_move(vesicle,vesicle->filament_list->poly[i],vesicle->filament_list->poly[i]->vlist->vtx[j],rnvec); | |
| 107 | } | |
| fedf2b | 108 | } |
| M | 109 | |
| 58230a | 110 | |
| fedf2b | 111 | // printf("Bondflip success rate in one sweep: %d/%d=%e\n", cnt,3*vesicle->blist->n,(double)cnt/(double)vesicle->blist->n/3.0); |
| 37d14a | 112 | *vmsr=(ts_double)vmsrcnt/(ts_double)vesicle->vlist->n; |
| SP | 113 | *bfsr=(ts_double)bfsrcnt/(ts_double)vesicle->vlist->n/3.0; |
| d7639a | 114 | return TS_SUCCESS; |
| SP | 115 | } |
| 116 | ||
| 117 | ||
| 118 | ||
