#include "general.h" #include #include "io.h" #include #include "vertex.h" #include "bond.h" #include #include #include #include #include "initial_distribution.h" #include "poly.h" /** DUMP STATE TO DISK DRIVE **/ ts_bool dump_state(ts_vesicle *vesicle){ /* save current state with wrong pointers. Will fix that later */ ts_uint i,j,k; FILE *fh=fopen("dump.bin","wb"); /* dump vesicle */ fwrite(vesicle, sizeof(vesicle),1,fh); /* dump vertex list */ fwrite(vesicle->vlist, sizeof(ts_vertex_list),1,fh); /* dump bond list */ fwrite(vesicle->blist, sizeof(ts_bond_list),1,fh); /* dump triangle list */ fwrite(vesicle->tlist, sizeof(ts_triangle_list),1,fh); /* dump cell list */ fwrite(vesicle->clist, sizeof(ts_cell_list),1,fh); /* dump poly list */ fwrite(vesicle->poly_list, sizeof(ts_poly_list),1,fh); /* level 1 complete */ /*dump vertices*/ for(i=0;ivlist->n;i++){ fwrite(vesicle->vlist->vtx[i],sizeof(ts_vertex),1,fh); /* dump pointer offsets for: neigh bond tria cell is ignored */ for(j=0;jvlist->vtx[i]->neigh_no;j++){ fwrite(&vesicle->vlist->vtx[i]->neigh[j]->idx,sizeof(ts_uint),1,fh); } for(j=0;jvlist->vtx[i]->bond_no;j++){ fwrite(&vesicle->vlist->vtx[i]->bond[j]->idx,sizeof(ts_uint),1,fh); } for(j=0;jvlist->vtx[i]->tristar_no;j++){ fwrite(&vesicle->vlist->vtx[i]->tristar[j]->idx,sizeof(ts_uint),1,fh); } } /*dump bonds*/ for(i=0;iblist->n;i++){ fwrite(vesicle->blist->bond[i],sizeof(ts_bond),1,fh); /* dump pointer offsets for vtx1 and vtx2 */ //off=(ts_ulong)(vesicle->blist->bond[i]->vtx1-vesicle->vlist->vtx[0]); fwrite(&vesicle->blist->bond[i]->vtx1->idx,sizeof(ts_uint),1,fh); //off=(ts_ulong)(vesicle->blist->bond[i]->vtx2-vesicle->vlist->vtx[0]); fwrite(&vesicle->blist->bond[i]->vtx2->idx,sizeof(ts_uint),1,fh); } /*dump triangles*/ for(i=0;itlist->n;i++){ fwrite(vesicle->tlist->tria[i],sizeof(ts_triangle),1,fh); /* dump pointer offsets for vertex */ fwrite(&vesicle->tlist->tria[i]->vertex[0]->idx,sizeof(ts_uint),1,fh); fwrite(&vesicle->tlist->tria[i]->vertex[1]->idx,sizeof(ts_uint),1,fh); fwrite(&vesicle->tlist->tria[i]->vertex[2]->idx,sizeof(ts_uint),1,fh); /* dump pointer offsets for neigh */ for(j=0;jtlist->tria[i]->neigh_no;j++){ fwrite(&vesicle->tlist->tria[i]->neigh[j]->idx,sizeof(ts_uint),1,fh); } } /*dump polymeres */ for(i=0;ipoly_list->n;i++){ fwrite(vesicle->poly_list->poly[i],sizeof(ts_poly),1,fh); fwrite(vesicle->poly_list->poly[i]->vlist,sizeof(ts_vertex_list),1,fh); fwrite(vesicle->poly_list->poly[i]->blist,sizeof(ts_bond_list),1,fh); } /* dump poly vertex(monomer) list*/ for(i=0;ipoly_list->n;i++){ for(j=0;jpoly_list->poly[i]->vlist->n;j++){ fwrite(vesicle->poly_list->poly[i]->vlist->vtx[j],sizeof(ts_vertex),1,fh); /* dump offset for neigh and bond */ for(k=0;kpoly_list->poly[i]->vlist->vtx[j]->neigh_no;k++){ // off=(ts_ulong)(vesicle->poly_list->poly[i]->vlist->vtx[j]->neigh[k]-vesicle->poly_list->poly[i]->vlist->vtx[0]); fwrite(&vesicle->poly_list->poly[i]->vlist->vtx[j]->neigh[k]->idx,sizeof(ts_uint),1,fh); } for(k=0;kpoly_list->poly[i]->vlist->vtx[j]->bond_no;k++){ //off=(ts_ulong)(vesicle->poly_list->poly[i]->vlist->vtx[j]->bond[k]-vesicle->poly_list->poly[i]->blist->bond[0]); fwrite(&vesicle->poly_list->poly[i]->vlist->vtx[j]->bond[k]->idx,sizeof(ts_uint),1,fh); } } // grafted vtx on vesicle data dump fwrite(&vesicle->poly_list->poly[i]->grafted_vtx->idx, sizeof(ts_uint),1,fh); } /* dump poly bonds between monomers list*/ for(i=0;ipoly_list->n;i++){ for(j=0;jpoly_list->poly[i]->blist->n;j++){ fwrite(vesicle->poly_list->poly[i]->blist->bond[j],sizeof(ts_bond),1,fh); /* dump vtx1 and vtx2 offsets */ //off=(ts_ulong)(vesicle->poly_list->poly[i]->blist->bond[j]->vtx1-vesicle->poly_list->poly[i]->vlist->vtx[0]); fwrite(&vesicle->poly_list->poly[i]->blist->bond[j]->vtx1->idx,sizeof(ts_uint),1,fh); // off=(ts_ulong)(vesicle->poly_list->poly[i]->blist->bond[j]->vtx2-vesicle->poly_list->poly[i]->vlist->vtx[0]); fwrite(&vesicle->poly_list->poly[i]->blist->bond[j]->vtx2->idx,sizeof(ts_uint),1,fh); } } /* pointer offsets for fixing the restored pointers */ /* need pointers for vlist->vtx blist->bond tlist->tria clist->cell poly_list->poly and for each poly: poly_list->poly->vtx poly_list->poly->bond */ fwrite(vesicle->clist, sizeof(ts_cell_list),1, fh); fclose(fh); return TS_SUCCESS; } /** RESTORE DUMP FROM DISK **/ ts_vesicle *restore_state(){ ts_uint i,j,k; FILE *fh=fopen("dump.bin","rb"); ts_uint retval; ts_uint idx; /* we restore all the data from the dump */ /* restore vesicle */ ts_vesicle *vesicle=(ts_vesicle *)calloc(1,sizeof(ts_vesicle)); retval=fread(vesicle, sizeof(vesicle),1,fh); /* restore vertex list */ vesicle->vlist=(ts_vertex_list *)malloc(sizeof(ts_vertex_list)); retval=fread(vesicle->vlist, sizeof(ts_vertex_list),1,fh); /* restore bond list */ vesicle->blist=(ts_bond_list *)malloc(sizeof(ts_bond_list)); retval=fread(vesicle->blist, sizeof(ts_bond_list),1,fh); /* restore triangle list */ vesicle->tlist=(ts_triangle_list *)malloc(sizeof(ts_triangle_list)); retval=fread(vesicle->tlist, sizeof(ts_triangle_list),1,fh); /* restore cell list */ vesicle->clist=(ts_cell_list *)malloc(sizeof(ts_cell_list)); retval=fread(vesicle->clist, sizeof(ts_cell_list),1,fh); /* restore poly list */ vesicle->poly_list=(ts_poly_list *)calloc(1,sizeof(ts_poly_list)); retval=fread(vesicle->poly_list, sizeof(ts_poly_list),1,fh); /* level 1 complete */ /* prerequisity. Bonds must be malloced before vertexes are recreated */ vesicle->blist->bond=(ts_bond **)calloc(vesicle->blist->n,sizeof(ts_bond *)); for(i=0;iblist->n;i++){ vesicle->blist->bond[i]=(ts_bond *)malloc(sizeof(ts_bond)); } /* prerequisity. Triangles must be malloced before vertexes are recreated */ vesicle->tlist->tria=(ts_triangle **)calloc(vesicle->tlist->n,sizeof(ts_triangle *)); for(i=0;itlist->n;i++){ vesicle->tlist->tria[i]=(ts_triangle *)malloc(sizeof(ts_triangle)); } /*restore vertices*/ vesicle->vlist->vtx=(ts_vertex **)calloc(vesicle->vlist->n,sizeof(ts_vertex *)); for(i=0;ivlist->n;i++){ vesicle->vlist->vtx[i]=(ts_vertex *)malloc(sizeof(ts_vertex)); retval=fread(vesicle->vlist->vtx[i],sizeof(ts_vertex),1,fh); /*restore neigh, bond, tristar. Ignoring cell */ vesicle->vlist->vtx[i]->neigh=(ts_vertex **)calloc(vesicle->vlist->vtx[i]->neigh_no, sizeof(ts_vertex *)); for(j=0;jvlist->vtx[i]->neigh_no;j++){ retval=fread(&idx,sizeof(ts_uint),1,fh); vesicle->vlist->vtx[i]->neigh[j]=vesicle->vlist->vtx[idx]; } vesicle->vlist->vtx[i]->bond=(ts_bond **)calloc(vesicle->vlist->vtx[i]->bond_no, sizeof(ts_bond *)); for(j=0;jvlist->vtx[i]->bond_no;j++){ retval=fread(&idx,sizeof(ts_uint),1,fh); /* pointer can be assigned only when list of bonds is fully initialized in memory. Thus bondlist popularization must be done before vertex can reference to it */ vesicle->vlist->vtx[i]->bond[j]=vesicle->blist->bond[idx]; } vesicle->vlist->vtx[i]->tristar=(ts_triangle **)calloc(vesicle->vlist->vtx[i]->tristar_no, sizeof(ts_triangle *)); for(j=0;jvlist->vtx[i]->tristar_no;j++){ retval=fread(&idx,sizeof(ts_uint),1,fh); /* same comment as above */ vesicle->vlist->vtx[i]->tristar[j]=vesicle->tlist->tria[idx]; } } /*restore bonds*/ // vesicle->blist->bond=(ts_bond **)calloc(vesicle->blist->n,sizeof(ts_bond *)); // done before. for(i=0;iblist->n;i++){ // vesicle->blist->bond[i]=(ts_bond *)malloc(sizeof(ts_bond)); //done before. retval=fread(vesicle->blist->bond[i],sizeof(ts_bond),1,fh); /* restore vtx1 and vtx2 */ retval=fread(&idx,sizeof(ts_uint),1,fh); vesicle->blist->bond[i]->vtx1=vesicle->vlist->vtx[idx]; retval=fread(&idx,sizeof(ts_uint),1,fh); vesicle->blist->bond[i]->vtx2=vesicle->vlist->vtx[idx]; } /*restore triangles*/ // vesicle->tlist->tria=(ts_triangle **)calloc(vesicle->tlist->n,sizeof(ts_triangle *)); // done before for(i=0;itlist->n;i++){ // vesicle->tlist->tria[i]=(ts_triangle *)malloc(sizeof(ts_triangle)); // done before retval=fread(vesicle->tlist->tria[i],sizeof(ts_triangle),1,fh); /* restore pointers for vertices */ retval=fread(&idx,sizeof(ts_uint),1,fh); vesicle->tlist->tria[i]->vertex[0]=vesicle->vlist->vtx[idx]; retval=fread(&idx,sizeof(ts_uint),1,fh); vesicle->tlist->tria[i]->vertex[1]=vesicle->vlist->vtx[idx]; retval=fread(&idx,sizeof(ts_uint),1,fh); vesicle->tlist->tria[i]->vertex[2]=vesicle->vlist->vtx[idx]; /* restore pointers for neigh */ vesicle->tlist->tria[i]->neigh=(ts_triangle **)malloc(vesicle->tlist->tria[i]->neigh_no*sizeof(ts_triangle *)); for(j=0;jtlist->tria[i]->neigh_no;j++){ retval=fread(&idx,sizeof(ts_uint),1,fh); vesicle->tlist->tria[i]->neigh[j]=vesicle->tlist->tria[idx]; } } /*restore cells */ /*TODO: do we need to recalculate cells here? */ /* vesicle->clist->cell=(ts_cell **)malloc(vesicle->clist->cellno*sizeof(ts_cell *)); for(i=0;iclist->cellno;i++){ vesicle->clist->cell[i]=(ts_cell *)malloc(sizeof(ts_cell)); retval=fread(vesicle->clist->cell[i],sizeof(ts_cell),1,fh); } */ /*restore polymeres */ vesicle->poly_list->poly = (ts_poly **)calloc(vesicle->poly_list->n,sizeof(ts_poly *)); for(i=0;ipoly_list->n;i++){ vesicle->poly_list->poly[i]=(ts_poly *)calloc(1,sizeof(ts_poly)); retval=fread(vesicle->poly_list->poly[i],sizeof(ts_poly),1,fh); vesicle->poly_list->poly[i]->vlist=(ts_vertex_list *)calloc(1,sizeof(ts_vertex_list)); retval=fread(vesicle->poly_list->poly[i]->vlist,sizeof(ts_vertex_list),1,fh); vesicle->poly_list->poly[i]->blist=(ts_bond_list *)calloc(1,sizeof(ts_bond_list)); retval=fread(vesicle->poly_list->poly[i]->blist,sizeof(ts_bond_list),1,fh); /* initialize adress space for pointers that will hold specific vertices (monomers) and bonds */ vesicle->poly_list->poly[i]->vlist->vtx=(ts_vertex **)calloc(vesicle->poly_list->poly[i]->vlist->n,sizeof(ts_vertex *)); vesicle->poly_list->poly[i]->blist->bond=(ts_bond **)calloc(vesicle->poly_list->poly[i]->blist->n,sizeof(ts_bond *)); for(j=0;jpoly_list->poly[i]->vlist->n;j++){ vesicle->poly_list->poly[i]->vlist->vtx[j]=(ts_vertex *)malloc(sizeof(ts_vertex)); } for(j=0;jpoly_list->poly[i]->blist->n;j++){ vesicle->poly_list->poly[i]->blist->bond[j]=(ts_bond *)malloc(sizeof(ts_bond)); } } /* restore poly vertex(monomer) list*/ for(i=0;ipoly_list->n;i++){ for(j=0;jpoly_list->poly[i]->vlist->n;j++){ retval=fread(vesicle->poly_list->poly[i]->vlist->vtx[j],sizeof(ts_vertex),1,fh); /* restore neigh and bonds */ vesicle->poly_list->poly[i]->vlist->vtx[j]->neigh=(ts_vertex **)calloc(vesicle->poly_list->poly[i]->vlist->vtx[j]->neigh_no, sizeof(ts_vertex *)); for(k=0;kpoly_list->poly[i]->vlist->vtx[j]->neigh_no;k++){ retval=fread(&idx,sizeof(ts_uint),1,fh); vesicle->poly_list->poly[i]->vlist->vtx[j]->neigh[k]=vesicle->poly_list->poly[i]->vlist->vtx[idx]; } vesicle->poly_list->poly[i]->vlist->vtx[j]->bond=(ts_bond **)calloc(vesicle->poly_list->poly[i]->vlist->vtx[j]->bond_no, sizeof(ts_bond *)); for(k=0;kpoly_list->poly[i]->vlist->vtx[j]->bond_no;k++){ retval=fread(&idx,sizeof(ts_uint),1,fh); vesicle->poly_list->poly[i]->vlist->vtx[j]->bond[k]=vesicle->poly_list->poly[i]->blist->bond[idx]; } } /* restore grafted vtx on vesicle and grafted_poly */ retval=fread(&idx,sizeof(ts_uint),1,fh); vesicle->vlist->vtx[idx]->grafted_poly=vesicle->poly_list->poly[i]; vesicle->poly_list->poly[i]->grafted_vtx=vesicle->vlist->vtx[idx]; } /* restore poly bonds between monomers list*/ for(i=0;ipoly_list->n;i++){ for(j=0;jpoly_list->poly[i]->blist->n;j++){ // vesicle->poly_list->poly[i]->blist->bond[j]=(ts_bond *)malloc(sizeof(ts_bond)); retval=fread(vesicle->poly_list->poly[i]->blist->bond[j],sizeof(ts_bond),1,fh); /* restore vtx1 and vtx2 */ retval=fread(&idx,sizeof(ts_uint),1,fh); vesicle->poly_list->poly[i]->blist->bond[j]->vtx1=vesicle->poly_list->poly[i]->vlist->vtx[idx]; retval=fread(&idx,sizeof(ts_uint),1,fh); vesicle->poly_list->poly[i]->blist->bond[j]->vtx2=vesicle->poly_list->poly[i]->vlist->vtx[idx]; } } // recreating space for cells // vesicle->clist=(ts_cell_list *)malloc(sizeof(ts_cell_list)); retval=fread(vesicle->clist, sizeof(ts_cell_list), 1,fh); vesicle->clist->cell=(ts_cell **)malloc(sizeof(ts_cell *)*vesicle->clist->ncmax[0]*vesicle->clist->ncmax[1]*vesicle->clist->ncmax[2]); for(i=0;iclist->ncmax[0]*vesicle->clist->ncmax[1]*vesicle->clist->ncmax[2];i++){ vesicle->clist->cell[i]=(ts_cell *)calloc(1,sizeof(ts_cell)); vesicle->clist->cell[i]->idx=i+1; // We enumerate cells! Probably never required! } if(retval); fclose(fh); return vesicle; } ts_bool print_vertex_list(ts_vertex_list *vlist){ ts_uint i; printf("Number of vertices: %u\n",vlist->n); for(i=0;in;i++){ printf("%u: %f %f %f\n", vlist->vtx[i]->idx,vlist->vtx[i]->x, vlist->vtx[i]->y, vlist->vtx[i]->z); } return TS_SUCCESS; } ts_bool print_vertex_neighbours(ts_vertex_list *vlist){ ts_uint i,j; ts_vertex **vtx=vlist->vtx; printf("Vertex id(neigh no): (neighvertex coord) (neighvertex coord) ...\n"); for(i=0;in;i++){ printf("%u(%u): ",vtx[i]->idx,vtx[i]->neigh_no); for(j=0;jneigh_no;j++){ printf("(%f,%f,%f)",vtx[i]->neigh[j]->x, vtx[i]->neigh[j]->y,vtx[i]->neigh[j]->z); } printf("\n"); } return TS_SUCCESS; } ts_bool write_vertex_fcompat_file(ts_vertex_list *vlist,ts_char *filename){ ts_vertex **vtx=vlist->vtx; ts_uint i; FILE *fh; fh=fopen(filename, "w"); if(fh==NULL){ err("Cannot open file %s for writing"); return TS_FAIL; } for(i=0;in;i++) fprintf(fh," %E\t%E\t%E\n",vtx[i]->x,vtx[i]->y, vtx[i]->z); fclose(fh); return TS_SUCCESS; } ts_bool fprint_vertex_list(FILE *fh,ts_vertex_list *vlist){ ts_uint i,j; for(i=0;in;i++){ fprintf(fh," %.17E\t%.17E\t%.17E\t%u\n",vlist->vtx[i]->x, vlist->vtx[i]->y, vlist->vtx[i]->z, vlist->vtx[i]->neigh_no); for(j=0;jvtx[i]->neigh_no;j++){ fprintf(fh,"\t%u",(ts_uint)(vlist->vtx[i]->neigh[j]->idx)); //-vlist->vtx+1)); } fprintf(fh,"\n"); } return TS_SUCCESS; } ts_bool fprint_tristar(FILE *fh, ts_vesicle *vesicle){ ts_uint i,j; for(i=0;ivlist->n;i++){ fprintf(fh,"\t%u",vesicle->vlist->vtx[i]->tristar_no); for(j=0;jvlist->vtx[i]->tristar_no;j++){ fprintf(fh,"\t%u",(ts_uint)(vesicle->vlist->vtx[i]->tristar[j]->idx));//-vesicle->tlist->tria+1)); } fprintf(fh,"\n"); } return TS_SUCCESS; } ts_bool fprint_triangle_list(FILE *fh, ts_vesicle *vesicle){ ts_triangle_list *tlist=vesicle->tlist; ts_uint i,j; for(i=0;in;i++){ fprintf(fh,"\t%u",tlist->tria[i]->neigh_no); for(j=0;jtria[i]->neigh_no;j++){ fprintf(fh,"\t%u",(ts_uint)(tlist->tria[i]->neigh[j]->idx));//-tlist->tria+1)); } fprintf(fh,"\n"); for(j=0;j<3;j++){ fprintf(fh,"\t%u",(ts_uint)(tlist->tria[i]->vertex[j]->idx));//-vesicle->vlist->vtx+1)); } fprintf(fh,"\n"); fprintf(fh,"%.17E\t%.17E\t%.17E\n",tlist->tria[i]->xnorm, tlist->tria[i]->ynorm,tlist->tria[i]->znorm); fprintf(fh,"0.00000000000000000\n0.00000000000000000\n"); } return TS_SUCCESS; } ts_bool fprint_vertex_data(FILE *fh,ts_vertex_list *vlist){ ts_uint i,j; for(i=0;in;i++){ fprintf(fh," %.17E\t%.17E\t%.17E\t%.17E\t%.17E\t%u\n", vlist->vtx[i]->xk,vlist->vtx[i]->c,vlist->vtx[i]->energy, vlist->vtx[i]->energy_h, vlist->vtx[i]->curvature, 0); for(j=0;jvtx[i]->neigh_no;j++){ fprintf(fh," %.17E", vlist->vtx[i]->bond[j]->bond_length_dual); } fprintf(fh,"\n"); for(j=0;jvtx[i]->neigh_no;j++){ fprintf(fh," %.17E", vlist->vtx[i]->bond[j]->bond_length); } fprintf(fh,"\n"); } return TS_SUCCESS; } ts_bool fprint_bonds(FILE *fh,ts_vesicle *vesicle){ ts_uint i; for(i=0;iblist->n;i++){ fprintf(fh,"\t%u\t%u\n",(ts_uint)(vesicle->blist->bond[i]->vtx1->idx), //-vesicle->vlist->vtx+1), (ts_uint)(vesicle->blist->bond[i]->vtx2->idx)); //-vesicle->vlist.vtx+1)); } return TS_SUCCESS; } ts_bool write_dout_fcompat_file(ts_vesicle *vesicle, ts_char *filename){ FILE *fh; fh=fopen(filename, "w"); if(fh==NULL){ err("Cannot open file %s for writing"); return TS_FAIL; } fprintf(fh,"%.17E\n%.17E\n",vesicle->stepsize,vesicle->dmax); fprint_vertex_list(fh,vesicle->vlist); fprint_tristar(fh,vesicle); fprint_triangle_list(fh,vesicle); fprint_vertex_data(fh,vesicle->vlist); fprint_bonds(fh,vesicle); fclose(fh); return TS_SUCCESS; } ts_bool read_tape_fcompat_file(ts_vesicle *vesicle, ts_char *filename){ FILE *fh; char line[255]; fh=fopen(filename, "r"); if(fh==NULL){ err("Cannot open file for reading... Nonexistant file?"); return TS_FAIL; } ts_uint retval=1; while(retval!=EOF){ retval=fscanf(fh,"%s",line); fprintf(stderr,"%s",line); } fclose(fh); return TS_SUCCESS; } ts_bool write_master_xml_file(ts_char *filename){ FILE *fh; ts_char *i,*j; ts_uint tstep; ts_char *number; fh=fopen(filename, "w"); if(fh==NULL){ err("Cannot open file %s for writing"); return TS_FAIL; } fprintf(fh,"\n\n"); DIR *dir = opendir("."); if(dir){ struct dirent *ent; tstep=0; while((ent = readdir(dir)) != NULL) { i=rindex(ent->d_name,'.'); if(i==NULL) continue; if(strcmp(i+1,"vtu")==0){ j=rindex(ent->d_name,'_'); if(j==NULL) continue; number=strndup(j+1,j-i); fprintf(fh,"\n",atoi(number),ent->d_name); tstep++; free(number); } } } free(dir); fprintf(fh,"\n\n"); fclose(fh); return TS_SUCCESS; } ts_bool write_vertex_xml_file(ts_vesicle *vesicle, ts_uint timestepno){ ts_vertex_list *vlist=vesicle->vlist; ts_bond_list *blist=vesicle->blist; ts_vertex **vtx=vlist->vtx; ts_uint i,j; char filename[255]; FILE *fh; sprintf(filename,"timestep_%.6u.vtu",timestepno); fh=fopen(filename, "w"); if(fh==NULL){ err("Cannot open file %s for writing"); return TS_FAIL; } /* Here comes header of the file */ //find number of extra vtxs and bonds of polymeres ts_uint monono=0, polyno=0, poly_idx=0; ts_bool poly=0; if(vesicle->poly_list!=NULL){ if(vesicle->poly_list->poly[0]!=NULL){ polyno=vesicle->poly_list->n; monono=vesicle->poly_list->poly[0]->vlist->n; poly=1; } } fprintf(fh, "\n\n \n"); fprintf(fh, "\n",vlist->n+monono*polyno, blist->n+monono*polyno); fprintf(fh,"\n"); for(i=0;in;i++){ fprintf(fh,"%u ",vtx[i]->idx); } //polymeres if(poly){ poly_idx=vlist->n; for(i=0;ipoly_list->n;i++){ for(j=0;jpoly_list->poly[i]->vlist->n;j++,poly_idx++){ fprintf(fh,"%u ", poly_idx); } } } fprintf(fh,"\n\n\n\n\n\n"); for(i=0;in;i++){ fprintf(fh,"%e %e %e\n",vtx[i]->x,vtx[i]->y, vtx[i]->z); } //polymeres if(poly){ for(i=0;ipoly_list->n;i++){ for(j=0;jpoly_list->poly[i]->vlist->n;j++){ fprintf(fh,"%e %e %e\n", vesicle->poly_list->poly[i]->vlist->vtx[j]->x,vesicle->poly_list->poly[i]->vlist->vtx[j]->y, vesicle->poly_list->poly[i]->vlist->vtx[j]->z ); } } } fprintf(fh,"\n\n\n"); for(i=0;in;i++){ fprintf(fh,"%u %u\n",blist->bond[i]->vtx1->idx,blist->bond[i]->vtx2->idx); } //polymeres if(poly){ poly_idx=vlist->n; for(i=0;ipoly_list->n;i++){ for(j=0;jpoly_list->poly[i]->blist->n;j++){ // fprintf(fh,"%u %u\n", vesicle->poly_list->poly[i]->blist->bond[j]->vtx1->idx,vesicle->poly_list->poly[i]->blist->bond[j]->vtx2->idx); fprintf(fh,"%u %u\n", vesicle->poly_list->poly[i]->blist->bond[j]->vtx1->idx+vlist->n+i*monono,vesicle->poly_list->poly[i]->blist->bond[j]->vtx2->idx+vlist->n+i*monono); } //grafted bonds fprintf(fh,"%u %u\n", vesicle->poly_list->poly[i]->grafted_vtx->idx, vesicle->poly_list->poly[i]->vlist->vtx[0]->idx+vlist->n+i*monono); } } fprintf(fh,"\n"); for (i=2;i<(blist->n+monono*polyno)*2+1;i+=2){ fprintf(fh,"%u ",i); } fprintf(fh,"\n"); fprintf(fh,"\n\n"); for (i=0;in+monono*polyno;i++){ fprintf(fh,"3 "); } fprintf(fh,"\n\n\n\n\n"); fclose(fh); return TS_SUCCESS; } ts_bool write_vertex_vtk_file(ts_vesicle *vesicle,ts_char *filename, ts_char *text){ ts_vertex_list *vlist=vesicle->vlist; ts_bond_list *blist=vesicle->blist; ts_vertex **vtx=vlist->vtx; ts_uint i; FILE *fh; fh=fopen(filename, "w"); if(fh==NULL){ err("Cannot open file %s for writing"); return TS_FAIL; } /* Here comes header of the file */ // fprintf(stderr,"NSHELL=%u\n",nshell); fprintf(fh, "# vtk DataFile Version 2.0\n"); /* TODO: Do a sanity check on text. Max 255 char, must not me \n terminated */ fprintf(fh, "%s\n", text); fprintf(fh,"ASCII\n"); fprintf(fh,"DATASET UNSTRUCTURED_GRID\n"); fprintf(fh,"POINTS %u double\n", vlist->n); for(i=0;in;i++){ fprintf(fh,"%e %e %e\n",vtx[i]->x,vtx[i]->y, vtx[i]->z); } fprintf(fh,"CELLS %u %u\n",blist->n,3*blist->n); for(i=0;in;i++){ fprintf(fh,"2 %u %u\n",blist->bond[i]->vtx1->idx,blist->bond[i]->vtx2->idx); } fprintf(fh,"CELL_TYPES %u\n",blist->n); for(i=0;in;i++) fprintf(fh,"3\n"); fprintf(fh,"POINT_DATA %u\n", vlist->n); fprintf(fh,"SCALARS scalars long 1\n"); fprintf(fh,"LOOKUP_TABLE default\n"); for(i=0;in;i++) fprintf(fh,"%u\n",vtx[i]->idx); fclose(fh); return TS_SUCCESS; } ts_vesicle *parsetape(ts_uint *mcsweeps, ts_uint *inititer, ts_uint *iterations){ long int nshell=17,ncxmax=60, ncymax=60, nczmax=60, npoly=10, nmono=20; // THIS IS DUE TO CONFUSE BUG! char *buf=malloc(255*sizeof(char)); long int brezveze0=1; long int brezveze1=1; long int brezveze2=1; ts_double xk0=25.0, dmax=1.67,stepsize=0.15,kspring=800.0; long int iter=1000, init=1000, mcsw=1000; cfg_opt_t opts[] = { CFG_SIMPLE_INT("nshell", &nshell), CFG_SIMPLE_INT("npoly", &npoly), CFG_SIMPLE_INT("nmono", &nmono), CFG_SIMPLE_FLOAT("dmax", &dmax), CFG_SIMPLE_FLOAT("xk0",&xk0), CFG_SIMPLE_FLOAT("k_spring",&kspring), CFG_SIMPLE_FLOAT("stepsize",&stepsize), CFG_SIMPLE_INT("nxmax", &ncxmax), CFG_SIMPLE_INT("nymax", &ncymax), CFG_SIMPLE_INT("nzmax", &nczmax), CFG_SIMPLE_INT("iterations",&iter), CFG_SIMPLE_INT("mcsweeps",&mcsw), CFG_SIMPLE_INT("inititer", &init), CFG_SIMPLE_BOOL("quiet",&quiet), CFG_SIMPLE_STR("multiprocessing",buf), CFG_SIMPLE_INT("smp_cores",&brezveze0), CFG_SIMPLE_INT("cluster_nodes",&brezveze1), CFG_SIMPLE_INT("distributed_processes",&brezveze2), CFG_END() }; cfg_t *cfg; ts_uint retval; cfg = cfg_init(opts, 0); retval=cfg_parse(cfg, "tape"); if(retval==CFG_FILE_ERROR){ fatal("No tape file.",100); } else if(retval==CFG_PARSE_ERROR){ fatal("Invalid tape!",100); } ts_vesicle *vesicle; *iterations=iter; *inititer=init; *mcsweeps=mcsw; vesicle=initial_distribution_dipyramid(nshell,ncxmax,ncymax,nczmax,stepsize); vesicle->poly_list=init_poly_list(npoly,nmono, vesicle->vlist); vesicle->spring_constant=kspring; poly_assign_spring_const(vesicle); vesicle->nshell=nshell; vesicle->dmax=dmax*dmax; vesicle->bending_rigidity=xk0; vesicle->stepsize=stepsize; vesicle->clist->ncmax[0]=ncxmax; vesicle->clist->ncmax[1]=ncymax; vesicle->clist->ncmax[2]=nczmax; vesicle->clist->max_occupancy=8; cfg_free(cfg); free(buf); // fprintf(stderr,"NSHELL=%u\n",vesicle->nshell); return vesicle; } ts_bool read_geometry_file(char *fname, ts_vesicle *vesicle){ FILE *fh; ts_uint i, nvtx,nedges,ntria; ts_uint vtxi1,vtxi2; float x,y,z; ts_vertex_list *vlist; fh=fopen(fname, "r"); if(fh==NULL){ err("Cannot open file for reading... Nonexistant file?"); return TS_FAIL; } ts_uint retval; retval=fscanf(fh,"%u %u %u",&nvtx, &nedges, &ntria); vesicle->vlist=init_vertex_list(nvtx); vlist=vesicle->vlist; for(i=0;ivtx[i]->x,&vlist->vtx[i]->y,&vlist->vtx[i]->z); retval=fscanf(fh,"%F %F %F",&x,&y,&z); vlist->vtx[i]->x=x; vlist->vtx[i]->y=y; vlist->vtx[i]->z=z; } for(i=0;iblist,vesicle->vlist->vtx[vtxi1-1],vesicle->vlist->vtx[vtxi2-1]); } //TODO: neighbours from bonds, //TODO: triangles from neigbours // Don't need to read triangles. Already have enough data /* for(i=0;iblist->vertex1->idx; vtxi2=vesicle->blist->vertex1->idx; } */ if(retval); fclose(fh); return TS_SUCCESS; }