| 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){ |
| 5bb6bb | 16 | ts_uint i, j,k; |
| 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; |
| 5bb6bb | 20 | FILE *fd1; |
| fe24d2 | 21 | // char filename[255]; |
| 37d14a | 22 | FILE *fd=fopen("statistics.csv","w"); |
| SP | 23 | if(fd==NULL){ |
| 24 | fatal("Cannot open statistics.csv file for writing",1); | |
| 25 | } | |
| 632960 | 26 | fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lambda3\n"); |
| d7a113 | 27 | centermass(vesicle); |
| SP | 28 | cell_occupation(vesicle); |
| 626811 | 29 | 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 | 30 | for(i=start_iteration;i<inititer+iterations;i++){ |
| 37d14a | 31 | vmsr=0.0; |
| SP | 32 | bfsr=0.0; |
| d7a113 | 33 | for(j=0;j<mcsweeps;j++){ |
| 37d14a | 34 | single_timestep(vesicle, &vmsrt, &bfsrt); |
| SP | 35 | vmsr+=vmsrt; |
| 36 | bfsr+=bfsrt; | |
| d7a113 | 37 | } |
| 37d14a | 38 | vmsr/=(ts_double)mcsweeps; |
| SP | 39 | bfsr/=(ts_double)mcsweeps; |
| d7a113 | 40 | centermass(vesicle); |
| SP | 41 | cell_occupation(vesicle); |
| f8e6ba | 42 | ts_fprintf(stdout,"Done %d out of %d iterations (x %d MC sweeps).\n",i+1,inititer+iterations,mcsweeps); |
| 1ab449 | 43 | dump_state(vesicle,i); |
| 58230a | 44 | if(i>=inititer){ |
| d7a113 | 45 | write_vertex_xml_file(vesicle,i-inititer); |
| 37d14a | 46 | write_master_xml_file("test.pvd"); |
| SP | 47 | epochtime=get_epoch(); |
| 48 | gyration_eigen(vesicle, &l1, &l2, &l3); | |
| 632960 | 49 | vesicle_volume(vesicle); //calculates just volume. Area is not added to ts_vesicle yet! |
| SP | 50 | get_area_volume(vesicle, &area,&volume); //that's why I must recalculate area (and volume for no particular reason). |
| dc77e8 | 51 | r0=getR0(vesicle); |
| 632960 | 52 | if(vesicle->sphHarmonics!=NULL){ |
| SP | 53 | preparationSh(vesicle,r0); |
| 54 | calculateYlmi(vesicle); | |
| 55 | calculateUlm(vesicle); | |
| 56 | storeUlm2(vesicle); | |
| 57 | saveAvgUlm2(vesicle); | |
| 5bb6bb | 58 | fd1=fopen("state.dat","w"); |
| M | 59 | fprintf(fd1,"%e %e\n",vesicle->volume, getR0(vesicle)); |
| 60 | for(k=0;k<vesicle->vlist->n;k++){ | |
| 61 | fprintf(fd1,"%e %e %e %e %e\n", | |
| 62 | vesicle->vlist->vtx[k]->x, | |
| 63 | vesicle->vlist->vtx[k]->y, | |
| 64 | vesicle->vlist->vtx[k]->z, | |
| 65 | vesicle->vlist->vtx[k]->solAngle, | |
| 66 | vesicle->vlist->vtx[k]->relR | |
| 67 | ); | |
| 68 | } | |
| 69 | fclose(fd1); | |
| 632960 | 70 | } |
| dc77e8 | 71 | |
| 632960 | 72 | 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 | 73 | fflush(fd); |
| 144784 | 74 | // sprintf(filename,"timestep-%05d.pov",i-inititer); |
| fe24d2 | 75 | // write_pov_file(vesicle,filename); |
| d7a113 | 76 | } |
| SP | 77 | } |
| 37d14a | 78 | fclose(fd); |
| d7a113 | 79 | return TS_SUCCESS; |
| SP | 80 | } |
| d7639a | 81 | |
| 37d14a | 82 | ts_bool single_timestep(ts_vesicle *vesicle,ts_double *vmsr, ts_double *bfsr){ |
| d7639a | 83 | ts_bool retval; |
| SP | 84 | ts_double rnvec[3]; |
| fedf2b | 85 | ts_uint i,j,b; |
| 37d14a | 86 | ts_uint vmsrcnt=0; |
| aec47d | 87 | for(i=0;i<vesicle->vlist->n;i++){ |
| d7639a | 88 | rnvec[0]=drand48(); |
| SP | 89 | rnvec[1]=drand48(); |
| 90 | rnvec[2]=drand48(); | |
| aec47d | 91 | retval=single_verticle_timestep(vesicle,vesicle->vlist->vtx[i],rnvec); |
| 37d14a | 92 | if(retval==TS_SUCCESS) vmsrcnt++; |
| d7639a | 93 | } |
| SP | 94 | |
| 37d14a | 95 | ts_int bfsrcnt=0; |
| fedf2b | 96 | for(i=0;i<3*vesicle->vlist->n;i++){ |
| 142a67 | 97 | b=rand() % vesicle->blist->n; |
| d7639a | 98 | //find a bond and return a pointer to a bond... |
| SP | 99 | //call single_bondflip_timestep... |
| 142a67 | 100 | retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec); |
| 37d14a | 101 | if(retval==TS_SUCCESS) bfsrcnt++; |
| fedf2b | 102 | } |
| M | 103 | |
| 104 | for(i=0;i<vesicle->poly_list->n;i++){ | |
| 58230a | 105 | for(j=0;j<vesicle->poly_list->poly[i]->vlist->n;j++){ |
| M | 106 | rnvec[0]=drand48(); |
| 107 | rnvec[1]=drand48(); | |
| 108 | rnvec[2]=drand48(); | |
| 109 | retval=single_poly_vertex_move(vesicle,vesicle->poly_list->poly[i],vesicle->poly_list->poly[i]->vlist->vtx[j],rnvec); | |
| 110 | } | |
| fedf2b | 111 | } |
| M | 112 | |
| 58230a | 113 | |
| M | 114 | for(i=0;i<vesicle->filament_list->n;i++){ |
| 115 | for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){ | |
| 116 | rnvec[0]=drand48(); | |
| 117 | rnvec[1]=drand48(); | |
| 118 | rnvec[2]=drand48(); | |
| 119 | retval=single_filament_vertex_move(vesicle,vesicle->filament_list->poly[i],vesicle->filament_list->poly[i]->vlist->vtx[j],rnvec); | |
| 120 | } | |
| fedf2b | 121 | } |
| M | 122 | |
| 58230a | 123 | |
| fedf2b | 124 | // 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 | 125 | *vmsr=(ts_double)vmsrcnt/(ts_double)vesicle->vlist->n; |
| SP | 126 | *bfsr=(ts_double)bfsrcnt/(ts_double)vesicle->vlist->n/3.0; |
| d7639a | 127 | return TS_SUCCESS; |
| SP | 128 | } |
| 129 | ||
| 130 | ||
| 131 | ||
