| 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" |
| 5a3862 | 15 | #include<gsl/gsl_complex.h> |
| M | 16 | #include<gsl/gsl_complex_math.h> |
| 17 | ||
| fedf2b | 18 | |
| 626811 | 19 | ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations, ts_uint start_iteration){ |
| 5a3862 | 20 | ts_uint i, j,k,l,m; |
| 1665aa | 21 | ts_double r0,kc1,kc2,kc3,kc4; |
| 37d14a | 22 | ts_double l1,l2,l3,volume=0.0,area=0.0,vmsr,bfsr, vmsrt, bfsrt; |
| SP | 23 | ts_ulong epochtime; |
| 5a3862 | 24 | FILE *fd1,*fd2=NULL; |
| fe24d2 | 25 | // char filename[255]; |
| 37d14a | 26 | FILE *fd=fopen("statistics.csv","w"); |
| SP | 27 | if(fd==NULL){ |
| 28 | fatal("Cannot open statistics.csv file for writing",1); | |
| 29 | } | |
| 1665aa | 30 | fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lambda3 Kc(2-9) Kc(6-9) Kc(2-end) Kc(3-6)\n"); |
| 5a3862 | 31 | |
| M | 32 | if(vesicle->sphHarmonics!=NULL){ |
| 33 | fd2=fopen("ulm2.csv","w"); | |
| 34 | if(fd2==NULL){ | |
| 35 | fatal("Cannot open ulm2.csv file for writing",1); | |
| 36 | } | |
| 37 | fprintf(fd2, "Timestep u_00^2 u_10^2 u_11^2 u_20^2 ...\n"); | |
| 38 | ||
| 39 | } | |
| 40 | ||
| c60a49 | 41 | /* RANDOM SEED SET BY CURRENT TIME */ |
| M | 42 | epochtime=get_epoch(); |
| 43 | srand48(epochtime); | |
| 5a3862 | 44 | |
| d7a113 | 45 | centermass(vesicle); |
| SP | 46 | cell_occupation(vesicle); |
| fe5069 | 47 | vesicle_volume(vesicle); //needed for constant volume at this moment |
| 1121fa | 48 | V0=vesicle->volume; |
| a54977 | 49 | epsvol=4.0*sqrt(2.0*M_PI)/pow(3.0,3.0/4.0)*V0/pow(vesicle->tlist->n,3.0/2.0); |
| SP | 50 | // fprintf(stderr, "DVol=%1.16f (%1.16f), V0=%1.16f\n", epsvol,0.003e-2*V0,V0); |
| 626811 | 51 | 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 | 52 | for(i=start_iteration;i<inititer+iterations;i++){ |
| 37d14a | 53 | vmsr=0.0; |
| SP | 54 | bfsr=0.0; |
| 3de289 | 55 | /* vesicle_volume(vesicle); |
| SP | 56 | fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume); */ |
| d7a113 | 57 | for(j=0;j<mcsweeps;j++){ |
| 37d14a | 58 | single_timestep(vesicle, &vmsrt, &bfsrt); |
| SP | 59 | vmsr+=vmsrt; |
| 60 | bfsr+=bfsrt; | |
| d7a113 | 61 | } |
| 3de289 | 62 | /* |
| SP | 63 | vesicle_volume(vesicle); |
| 64 | fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume); */ | |
| 37d14a | 65 | vmsr/=(ts_double)mcsweeps; |
| SP | 66 | bfsr/=(ts_double)mcsweeps; |
| d7a113 | 67 | centermass(vesicle); |
| SP | 68 | cell_occupation(vesicle); |
| f8e6ba | 69 | ts_fprintf(stdout,"Done %d out of %d iterations (x %d MC sweeps).\n",i+1,inititer+iterations,mcsweeps); |
| 1ab449 | 70 | dump_state(vesicle,i); |
| 58230a | 71 | if(i>=inititer){ |
| d7a113 | 72 | write_vertex_xml_file(vesicle,i-inititer); |
| 37d14a | 73 | write_master_xml_file("test.pvd"); |
| SP | 74 | epochtime=get_epoch(); |
| 75 | gyration_eigen(vesicle, &l1, &l2, &l3); | |
| 632960 | 76 | vesicle_volume(vesicle); //calculates just volume. Area is not added to ts_vesicle yet! |
| SP | 77 | get_area_volume(vesicle, &area,&volume); //that's why I must recalculate area (and volume for no particular reason). |
| dc77e8 | 78 | r0=getR0(vesicle); |
| 632960 | 79 | if(vesicle->sphHarmonics!=NULL){ |
| SP | 80 | preparationSh(vesicle,r0); |
| 459ff9 | 81 | //calculateYlmi(vesicle); |
| SP | 82 | calculateUlmComplex(vesicle); |
| 83 | storeUlmComplex2(vesicle); | |
| 632960 | 84 | saveAvgUlm2(vesicle); |
| 22cdfd | 85 | kc1=calculateKc(vesicle, 2,9); |
| SP | 86 | kc2=calculateKc(vesicle, 6,9); |
| 87 | kc3=calculateKc(vesicle, 2,vesicle->sphHarmonics->l); | |
| 1665aa | 88 | kc4=calculateKc(vesicle, 3,6); |
| 22cdfd | 89 | |
| 5bb6bb | 90 | fd1=fopen("state.dat","w"); |
| M | 91 | fprintf(fd1,"%e %e\n",vesicle->volume, getR0(vesicle)); |
| 92 | for(k=0;k<vesicle->vlist->n;k++){ | |
| 93 | fprintf(fd1,"%e %e %e %e %e\n", | |
| 94 | vesicle->vlist->vtx[k]->x, | |
| 95 | vesicle->vlist->vtx[k]->y, | |
| 96 | vesicle->vlist->vtx[k]->z, | |
| 97 | vesicle->vlist->vtx[k]->solAngle, | |
| 98 | vesicle->vlist->vtx[k]->relR | |
| 99 | ); | |
| 100 | } | |
| 101 | fclose(fd1); | |
| 5a3862 | 102 | |
| M | 103 | fprintf(fd2,"%u ", i); |
| 104 | for(l=0;l<vesicle->sphHarmonics->l;l++){ | |
| 105 | for(m=l;m<2*l+1;m++){ | |
| 106 | fprintf(fd2,"%e ", gsl_complex_abs2(vesicle->sphHarmonics->ulmComplex[l][m]) ); | |
| 107 | } | |
| 108 | } | |
| 109 | fprintf(fd2,"\n"); | |
| 110 | ||
| 111 | fflush(fd2); | |
| 112 | ||
| 632960 | 113 | } |
| dc77e8 | 114 | |
| 1665aa | 115 | 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); |
| 5a3862 | 116 | |
| 632960 | 117 | fflush(fd); |
| 144784 | 118 | // sprintf(filename,"timestep-%05d.pov",i-inititer); |
| fe24d2 | 119 | // write_pov_file(vesicle,filename); |
| d7a113 | 120 | } |
| SP | 121 | } |
| 37d14a | 122 | fclose(fd); |
| 5a3862 | 123 | if(fd2!=NULL) fclose(fd2); |
| d7a113 | 124 | return TS_SUCCESS; |
| SP | 125 | } |
| d7639a | 126 | |
| 37d14a | 127 | ts_bool single_timestep(ts_vesicle *vesicle,ts_double *vmsr, ts_double *bfsr){ |
| 3de289 | 128 | // vesicle_volume(vesicle); |
| SP | 129 | // fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume); |
| d7639a | 130 | ts_bool retval; |
| SP | 131 | ts_double rnvec[3]; |
| fe5069 | 132 | ts_uint i,j, b; |
| 37d14a | 133 | ts_uint vmsrcnt=0; |
| aec47d | 134 | for(i=0;i<vesicle->vlist->n;i++){ |
| d7639a | 135 | rnvec[0]=drand48(); |
| SP | 136 | rnvec[1]=drand48(); |
| 137 | rnvec[2]=drand48(); | |
| aec47d | 138 | retval=single_verticle_timestep(vesicle,vesicle->vlist->vtx[i],rnvec); |
| 37d14a | 139 | if(retval==TS_SUCCESS) vmsrcnt++; |
| d7639a | 140 | } |
| SP | 141 | |
| 37d14a | 142 | ts_int bfsrcnt=0; |
| fedf2b | 143 | for(i=0;i<3*vesicle->vlist->n;i++){ |
| fe5069 | 144 | b=rand() % vesicle->blist->n; |
| d7639a | 145 | //find a bond and return a pointer to a bond... |
| SP | 146 | //call single_bondflip_timestep... |
| fe5069 | 147 | retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec); |
| 3de289 | 148 | // b++; retval=TS_FAIL; |
| 37d14a | 149 | if(retval==TS_SUCCESS) bfsrcnt++; |
| fedf2b | 150 | } |
| M | 151 | |
| 152 | for(i=0;i<vesicle->poly_list->n;i++){ | |
| 58230a | 153 | for(j=0;j<vesicle->poly_list->poly[i]->vlist->n;j++){ |
| M | 154 | rnvec[0]=drand48(); |
| 155 | rnvec[1]=drand48(); | |
| 156 | rnvec[2]=drand48(); | |
| 157 | retval=single_poly_vertex_move(vesicle,vesicle->poly_list->poly[i],vesicle->poly_list->poly[i]->vlist->vtx[j],rnvec); | |
| 158 | } | |
| fedf2b | 159 | } |
| M | 160 | |
| 58230a | 161 | |
| M | 162 | for(i=0;i<vesicle->filament_list->n;i++){ |
| 163 | for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){ | |
| 164 | rnvec[0]=drand48(); | |
| 165 | rnvec[1]=drand48(); | |
| 166 | rnvec[2]=drand48(); | |
| 167 | retval=single_filament_vertex_move(vesicle,vesicle->filament_list->poly[i],vesicle->filament_list->poly[i]->vlist->vtx[j],rnvec); | |
| 168 | } | |
| fedf2b | 169 | } |
| M | 170 | |
| 58230a | 171 | |
| fedf2b | 172 | // 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 | 173 | *vmsr=(ts_double)vmsrcnt/(ts_double)vesicle->vlist->n; |
| SP | 174 | *bfsr=(ts_double)bfsrcnt/(ts_double)vesicle->vlist->n/3.0; |
| 3de289 | 175 | // vesicle_volume(vesicle); |
| SP | 176 | // fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume); |
| d7639a | 177 | return TS_SUCCESS; |
| SP | 178 | } |
| 179 | ||
| 180 | ||
| 181 | ||
