| 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" |
| 459ff9 | 13 | #include "shcomplex.h" |
| dc77e8 | 14 | #include "vesicle.h" |
| fedf2b | 15 | |
| 626811 | 16 | ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations, ts_uint start_iteration){ |
| 5bb6bb | 17 | ts_uint i, j,k; |
| 1665aa | 18 | ts_double r0,kc1,kc2,kc3,kc4; |
| 37d14a | 19 | ts_double l1,l2,l3,volume=0.0,area=0.0,vmsr,bfsr, vmsrt, bfsrt; |
| SP | 20 | ts_ulong epochtime; |
| 5bb6bb | 21 | FILE *fd1; |
| fe24d2 | 22 | // char filename[255]; |
| 37d14a | 23 | FILE *fd=fopen("statistics.csv","w"); |
| SP | 24 | if(fd==NULL){ |
| 25 | fatal("Cannot open statistics.csv file for writing",1); | |
| 26 | } | |
| 1665aa | 27 | fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lambda3 Kc(2-9) Kc(6-9) Kc(2-end) Kc(3-6)\n"); |
| d7a113 | 28 | centermass(vesicle); |
| SP | 29 | cell_occupation(vesicle); |
| 626811 | 30 | 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 | 31 | for(i=start_iteration;i<inititer+iterations;i++){ |
| 37d14a | 32 | vmsr=0.0; |
| SP | 33 | bfsr=0.0; |
| d7a113 | 34 | for(j=0;j<mcsweeps;j++){ |
| 37d14a | 35 | single_timestep(vesicle, &vmsrt, &bfsrt); |
| SP | 36 | vmsr+=vmsrt; |
| 37 | bfsr+=bfsrt; | |
| d7a113 | 38 | } |
| 37d14a | 39 | vmsr/=(ts_double)mcsweeps; |
| SP | 40 | bfsr/=(ts_double)mcsweeps; |
| d7a113 | 41 | centermass(vesicle); |
| SP | 42 | cell_occupation(vesicle); |
| f8e6ba | 43 | ts_fprintf(stdout,"Done %d out of %d iterations (x %d MC sweeps).\n",i+1,inititer+iterations,mcsweeps); |
| 1ab449 | 44 | dump_state(vesicle,i); |
| 58230a | 45 | if(i>=inititer){ |
| d7a113 | 46 | write_vertex_xml_file(vesicle,i-inititer); |
| 37d14a | 47 | write_master_xml_file("test.pvd"); |
| SP | 48 | epochtime=get_epoch(); |
| 49 | gyration_eigen(vesicle, &l1, &l2, &l3); | |
| 632960 | 50 | vesicle_volume(vesicle); //calculates just volume. Area is not added to ts_vesicle yet! |
| SP | 51 | get_area_volume(vesicle, &area,&volume); //that's why I must recalculate area (and volume for no particular reason). |
| dc77e8 | 52 | r0=getR0(vesicle); |
| 632960 | 53 | if(vesicle->sphHarmonics!=NULL){ |
| SP | 54 | preparationSh(vesicle,r0); |
| 459ff9 | 55 | //calculateYlmi(vesicle); |
| SP | 56 | calculateUlmComplex(vesicle); |
| 57 | storeUlmComplex2(vesicle); | |
| 632960 | 58 | saveAvgUlm2(vesicle); |
| 22cdfd | 59 | kc1=calculateKc(vesicle, 2,9); |
| SP | 60 | kc2=calculateKc(vesicle, 6,9); |
| 61 | kc3=calculateKc(vesicle, 2,vesicle->sphHarmonics->l); | |
| 1665aa | 62 | kc4=calculateKc(vesicle, 3,6); |
| 22cdfd | 63 | |
| 5bb6bb | 64 | fd1=fopen("state.dat","w"); |
| M | 65 | fprintf(fd1,"%e %e\n",vesicle->volume, getR0(vesicle)); |
| 66 | for(k=0;k<vesicle->vlist->n;k++){ | |
| 67 | fprintf(fd1,"%e %e %e %e %e\n", | |
| 68 | vesicle->vlist->vtx[k]->x, | |
| 69 | vesicle->vlist->vtx[k]->y, | |
| 70 | vesicle->vlist->vtx[k]->z, | |
| 71 | vesicle->vlist->vtx[k]->solAngle, | |
| 72 | vesicle->vlist->vtx[k]->relR | |
| 73 | ); | |
| 74 | } | |
| 75 | fclose(fd1); | |
| 632960 | 76 | } |
| dc77e8 | 77 | |
| 1665aa | 78 | 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); |
| 632960 | 79 | fflush(fd); |
| 144784 | 80 | // sprintf(filename,"timestep-%05d.pov",i-inititer); |
| fe24d2 | 81 | // write_pov_file(vesicle,filename); |
| d7a113 | 82 | } |
| SP | 83 | } |
| 37d14a | 84 | fclose(fd); |
| d7a113 | 85 | return TS_SUCCESS; |
| SP | 86 | } |
| d7639a | 87 | |
| 37d14a | 88 | ts_bool single_timestep(ts_vesicle *vesicle,ts_double *vmsr, ts_double *bfsr){ |
| d7639a | 89 | ts_bool retval; |
| SP | 90 | ts_double rnvec[3]; |
| fedf2b | 91 | ts_uint i,j,b; |
| 37d14a | 92 | ts_uint vmsrcnt=0; |
| aec47d | 93 | for(i=0;i<vesicle->vlist->n;i++){ |
| d7639a | 94 | rnvec[0]=drand48(); |
| SP | 95 | rnvec[1]=drand48(); |
| 96 | rnvec[2]=drand48(); | |
| aec47d | 97 | retval=single_verticle_timestep(vesicle,vesicle->vlist->vtx[i],rnvec); |
| 37d14a | 98 | if(retval==TS_SUCCESS) vmsrcnt++; |
| d7639a | 99 | } |
| SP | 100 | |
| 37d14a | 101 | ts_int bfsrcnt=0; |
| fedf2b | 102 | for(i=0;i<3*vesicle->vlist->n;i++){ |
| 142a67 | 103 | b=rand() % vesicle->blist->n; |
| d7639a | 104 | //find a bond and return a pointer to a bond... |
| SP | 105 | //call single_bondflip_timestep... |
| 142a67 | 106 | retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec); |
| 37d14a | 107 | if(retval==TS_SUCCESS) bfsrcnt++; |
| fedf2b | 108 | } |
| M | 109 | |
| 110 | for(i=0;i<vesicle->poly_list->n;i++){ | |
| 58230a | 111 | for(j=0;j<vesicle->poly_list->poly[i]->vlist->n;j++){ |
| M | 112 | rnvec[0]=drand48(); |
| 113 | rnvec[1]=drand48(); | |
| 114 | rnvec[2]=drand48(); | |
| 115 | retval=single_poly_vertex_move(vesicle,vesicle->poly_list->poly[i],vesicle->poly_list->poly[i]->vlist->vtx[j],rnvec); | |
| 116 | } | |
| fedf2b | 117 | } |
| M | 118 | |
| 58230a | 119 | |
| M | 120 | for(i=0;i<vesicle->filament_list->n;i++){ |
| 121 | for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){ | |
| 122 | rnvec[0]=drand48(); | |
| 123 | rnvec[1]=drand48(); | |
| 124 | rnvec[2]=drand48(); | |
| 125 | retval=single_filament_vertex_move(vesicle,vesicle->filament_list->poly[i],vesicle->filament_list->poly[i]->vlist->vtx[j],rnvec); | |
| 126 | } | |
| fedf2b | 127 | } |
| M | 128 | |
| 58230a | 129 | |
| fedf2b | 130 | // 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 | 131 | *vmsr=(ts_double)vmsrcnt/(ts_double)vesicle->vlist->n; |
| SP | 132 | *bfsr=(ts_double)bfsrcnt/(ts_double)vesicle->vlist->n/3.0; |
| d7639a | 133 | return TS_SUCCESS; |
| SP | 134 | } |
| 135 | ||
| 136 | ||
| 137 | ||
