| 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 | } | |
| 25 | fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lmabda3\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); | |
| 48 | get_area_volume(vesicle, &area,&volume); | |
| dc77e8 | 49 | vesicle_volume(vesicle); |
| SP | 50 | r0=getR0(vesicle); |
| 51 | preparationSh(vesicle,r0); | |
| 52 | calculateYlmi(vesicle); | |
| 53 | calculateUlm(vesicle); | |
| 54 | storeUlm2(vesicle); | |
| 55 | saveAvgUlm2(vesicle); | |
| 56 | ||
| 37d14a | 57 | fprintf(fd, "%lu %u %e %e %e %e %e %e %e\n",epochtime,i,vmsr,bfsr,volume, area,l1,l2,l3); |
| SP | 58 | |
| 144784 | 59 | // sprintf(filename,"timestep-%05d.pov",i-inititer); |
| fe24d2 | 60 | // write_pov_file(vesicle,filename); |
| d7a113 | 61 | } |
| SP | 62 | } |
| 37d14a | 63 | fclose(fd); |
| d7a113 | 64 | return TS_SUCCESS; |
| SP | 65 | } |
| d7639a | 66 | |
| 37d14a | 67 | ts_bool single_timestep(ts_vesicle *vesicle,ts_double *vmsr, ts_double *bfsr){ |
| d7639a | 68 | ts_bool retval; |
| SP | 69 | ts_double rnvec[3]; |
| fedf2b | 70 | ts_uint i,j,b; |
| 37d14a | 71 | ts_uint vmsrcnt=0; |
| aec47d | 72 | for(i=0;i<vesicle->vlist->n;i++){ |
| d7639a | 73 | rnvec[0]=drand48(); |
| SP | 74 | rnvec[1]=drand48(); |
| 75 | rnvec[2]=drand48(); | |
| aec47d | 76 | retval=single_verticle_timestep(vesicle,vesicle->vlist->vtx[i],rnvec); |
| 37d14a | 77 | if(retval==TS_SUCCESS) vmsrcnt++; |
| d7639a | 78 | } |
| SP | 79 | |
| 37d14a | 80 | ts_int bfsrcnt=0; |
| fedf2b | 81 | for(i=0;i<3*vesicle->vlist->n;i++){ |
| 142a67 | 82 | b=rand() % vesicle->blist->n; |
| d7639a | 83 | //find a bond and return a pointer to a bond... |
| SP | 84 | //call single_bondflip_timestep... |
| 142a67 | 85 | retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec); |
| 37d14a | 86 | if(retval==TS_SUCCESS) bfsrcnt++; |
| fedf2b | 87 | } |
| M | 88 | |
| 89 | for(i=0;i<vesicle->poly_list->n;i++){ | |
| 58230a | 90 | for(j=0;j<vesicle->poly_list->poly[i]->vlist->n;j++){ |
| M | 91 | rnvec[0]=drand48(); |
| 92 | rnvec[1]=drand48(); | |
| 93 | rnvec[2]=drand48(); | |
| 94 | retval=single_poly_vertex_move(vesicle,vesicle->poly_list->poly[i],vesicle->poly_list->poly[i]->vlist->vtx[j],rnvec); | |
| 95 | } | |
| fedf2b | 96 | } |
| M | 97 | |
| 58230a | 98 | |
| M | 99 | for(i=0;i<vesicle->filament_list->n;i++){ |
| 100 | for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){ | |
| 101 | rnvec[0]=drand48(); | |
| 102 | rnvec[1]=drand48(); | |
| 103 | rnvec[2]=drand48(); | |
| 104 | retval=single_filament_vertex_move(vesicle,vesicle->filament_list->poly[i],vesicle->filament_list->poly[i]->vlist->vtx[j],rnvec); | |
| 105 | } | |
| fedf2b | 106 | } |
| M | 107 | |
| 58230a | 108 | |
| fedf2b | 109 | // 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 | 110 | *vmsr=(ts_double)vmsrcnt/(ts_double)vesicle->vlist->n; |
| SP | 111 | *bfsr=(ts_double)bfsrcnt/(ts_double)vesicle->vlist->n/3.0; |
| d7639a | 112 | return TS_SUCCESS; |
| SP | 113 | } |
| 114 | ||
| 115 | ||
| 116 | ||
