Trisurf Monte Carlo simulator
Samo Penic
2014-09-11 267db570e1ff394eca2f26ace11188e3b113577e
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>
267db5 17 #include<string.h>
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;
267db5 25      char filename[10000];
SP 26     strcpy(filename,command_line_args.path);
27     strcat(filename,"statistics.csv");
28     FILE *fd=fopen(filename,"w");
37d14a 29     if(fd==NULL){
SP 30         fatal("Cannot open statistics.csv file for writing",1);
31     }
1665aa 32     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 33
M 34      if(vesicle->sphHarmonics!=NULL){
267db5 35         strcpy(filename,command_line_args.path);
SP 36         strcat(filename,"ulm2.csv"); 
37         fd2=fopen(filename,"w");
5a3862 38         if(fd2==NULL){
M 39             fatal("Cannot open ulm2.csv file for writing",1);
40         }
41         fprintf(fd2, "Timestep u_00^2 u_10^2 u_11^2 u_20^2 ...\n");    
42
43     }
44
c60a49 45 /* RANDOM SEED SET BY CURRENT TIME */
M 46     epochtime=get_epoch();            
47     srand48(epochtime);
5a3862 48
d7a113 49     centermass(vesicle);
SP 50     cell_occupation(vesicle);
fe5069 51     vesicle_volume(vesicle); //needed for constant volume at this moment
1121fa 52     V0=vesicle->volume; 
a54977 53     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 54   //  fprintf(stderr, "DVol=%1.16f (%1.16f), V0=%1.16f\n", epsvol,0.003e-2*V0,V0);
626811 55     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 56     for(i=start_iteration;i<inititer+iterations;i++){
37d14a 57         vmsr=0.0;
SP 58         bfsr=0.0;
3de289 59 /*    vesicle_volume(vesicle);
SP 60     fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume); */
d7a113 61         for(j=0;j<mcsweeps;j++){
37d14a 62             single_timestep(vesicle, &vmsrt, &bfsrt);
SP 63             vmsr+=vmsrt;
64             bfsr+=bfsrt;
d7a113 65         }
3de289 66 /*
SP 67     vesicle_volume(vesicle);
68     fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume); */
37d14a 69         vmsr/=(ts_double)mcsweeps;
SP 70         bfsr/=(ts_double)mcsweeps;
d7a113 71         centermass(vesicle);
SP 72         cell_occupation(vesicle);
f8e6ba 73         ts_fprintf(stdout,"Done %d out of %d iterations (x %d MC sweeps).\n",i+1,inititer+iterations,mcsweeps);
1ab449 74             dump_state(vesicle,i);
58230a 75         if(i>=inititer){
d7a113 76             write_vertex_xml_file(vesicle,i-inititer);
267db5 77             write_master_xml_file(command_line_args.output_fullfilename);
37d14a 78             epochtime=get_epoch();            
SP 79             gyration_eigen(vesicle, &l1, &l2, &l3);
632960 80             vesicle_volume(vesicle); //calculates just volume. Area is not added to ts_vesicle yet!
SP 81             get_area_volume(vesicle, &area,&volume); //that's why I must recalculate area (and volume for no particular reason).
dc77e8 82             r0=getR0(vesicle);
632960 83             if(vesicle->sphHarmonics!=NULL){
SP 84                 preparationSh(vesicle,r0);
459ff9 85                 //calculateYlmi(vesicle);
SP 86                 calculateUlmComplex(vesicle);
87                 storeUlmComplex2(vesicle);
632960 88                 saveAvgUlm2(vesicle);
22cdfd 89                 kc1=calculateKc(vesicle, 2,9);
SP 90                 kc2=calculateKc(vesicle, 6,9);
91                 kc3=calculateKc(vesicle, 2,vesicle->sphHarmonics->l);
1665aa 92                 kc4=calculateKc(vesicle, 3,6);
267db5 93                 strcpy(filename,command_line_args.path);
SP 94                 strcat(filename,"state.dat");  
95                 fd1=fopen(filename,"w");
5bb6bb 96                 fprintf(fd1,"%e %e\n",vesicle->volume, getR0(vesicle));
M 97                 for(k=0;k<vesicle->vlist->n;k++){
98                     fprintf(fd1,"%e %e %e %e %e\n",
99                         vesicle->vlist->vtx[k]->x,
100                         vesicle->vlist->vtx[k]->y,
101                         vesicle->vlist->vtx[k]->z,
102                         vesicle->vlist->vtx[k]->solAngle,
103                         vesicle->vlist->vtx[k]->relR
104                     );
105                 }
106                 fclose(fd1);
5a3862 107         
M 108             fprintf(fd2,"%u ", i);
109             for(l=0;l<vesicle->sphHarmonics->l;l++){
110                 for(m=l;m<2*l+1;m++){
111                     fprintf(fd2,"%e ", gsl_complex_abs2(vesicle->sphHarmonics->ulmComplex[l][m]) );
112                 }
113             }
114                 fprintf(fd2,"\n");
115     
116                 fflush(fd2);    
117
632960 118             }
dc77e8 119
1665aa 120             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 121
632960 122             fflush(fd);    
144784 123         //    sprintf(filename,"timestep-%05d.pov",i-inititer);
fe24d2 124         //    write_pov_file(vesicle,filename);
d7a113 125         }
SP 126     }
37d14a 127     fclose(fd);
5a3862 128     if(fd2!=NULL) fclose(fd2);
d7a113 129     return TS_SUCCESS;
SP 130 }
d7639a 131
37d14a 132 ts_bool single_timestep(ts_vesicle *vesicle,ts_double *vmsr, ts_double *bfsr){
3de289 133 //    vesicle_volume(vesicle);
SP 134 //    fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume);
d7639a 135     ts_bool retval;
SP 136     ts_double rnvec[3];
fe5069 137     ts_uint i,j, b;
37d14a 138     ts_uint vmsrcnt=0;
aec47d 139     for(i=0;i<vesicle->vlist->n;i++){
d7639a 140         rnvec[0]=drand48();
SP 141         rnvec[1]=drand48();
142         rnvec[2]=drand48();
aec47d 143         retval=single_verticle_timestep(vesicle,vesicle->vlist->vtx[i],rnvec);
37d14a 144     if(retval==TS_SUCCESS) vmsrcnt++;        
d7639a 145     }
SP 146
37d14a 147     ts_int bfsrcnt=0;
fedf2b 148     for(i=0;i<3*vesicle->vlist->n;i++){
fe5069 149     b=rand() % vesicle->blist->n;
d7639a 150         //find a bond and return a pointer to a bond...
SP 151         //call single_bondflip_timestep...
fe5069 152         retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec);
3de289 153        //     b++; retval=TS_FAIL;
37d14a 154     if(retval==TS_SUCCESS) bfsrcnt++;        
fedf2b 155     }
M 156
157     for(i=0;i<vesicle->poly_list->n;i++){
58230a 158         for(j=0;j<vesicle->poly_list->poly[i]->vlist->n;j++){
M 159             rnvec[0]=drand48();
160             rnvec[1]=drand48();
161             rnvec[2]=drand48();
162             retval=single_poly_vertex_move(vesicle,vesicle->poly_list->poly[i],vesicle->poly_list->poly[i]->vlist->vtx[j],rnvec);    
163         }
fedf2b 164     }
M 165
58230a 166
M 167     for(i=0;i<vesicle->filament_list->n;i++){
168         for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){
169             rnvec[0]=drand48();
170             rnvec[1]=drand48();
171             rnvec[2]=drand48();
172             retval=single_filament_vertex_move(vesicle,vesicle->filament_list->poly[i],vesicle->filament_list->poly[i]->vlist->vtx[j],rnvec);    
173         }
fedf2b 174     }
M 175  
58230a 176
fedf2b 177 //    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 178     *vmsr=(ts_double)vmsrcnt/(ts_double)vesicle->vlist->n;
SP 179     *bfsr=(ts_double)bfsrcnt/(ts_double)vesicle->vlist->n/3.0;
3de289 180 //    vesicle_volume(vesicle);
SP 181 //    fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume);
d7639a 182     return TS_SUCCESS;
SP 183 }
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