| commit | author | age | ||
| aec47d | 1 | #include<stdlib.h> |
| SP | 2 | #include<math.h> |
| 3 | #include "general.h" | |
| 4 | #include "vertex.h" | |
| 5 | #include "bond.h" | |
| 6 | #include "triangle.h" | |
| 7 | #include "vesicle.h" | |
| 8 | #include "energy.h" | |
| 9 | #include "timestep.h" | |
| 10 | #include "cell.h" | |
| 11 | //#include "io.h" | |
| 12 | #include<stdio.h> | |
| 13 | #include "vertexmove.h" | |
| 1ad6d1 | 14 | #include <string.h> |
| aec47d | 15 | |
| SP | 16 | ts_bool single_verticle_timestep(ts_vesicle *vesicle,ts_vertex *vtx,ts_double |
| 17 | *rn){ | |
| 18 | ts_uint i; | |
| 19 | ts_double dist; | |
| 20 | ts_bool retval; | |
| 21 | ts_uint cellidx; | |
| 22 | ts_double delta_energy,oenergy; | |
| 1ad6d1 | 23 | //This will hold all the information of vtx and its neighbours |
| dcd350 | 24 | ts_vertex backupvtx[20]; |
| SP | 25 | memcpy((void *)&backupvtx[0],(void *)vtx,sizeof(ts_vertex)); |
| 352fad | 26 | //temporarly moving the vertex |
| SP | 27 | vtx->x=vtx->x+vesicle->stepsize*(2.0*rn[0]-1.0); |
| 28 | vtx->y=vtx->y+vesicle->stepsize*(2.0*rn[1]-1.0); | |
| 29 | vtx->z=vtx->z+vesicle->stepsize*(2.0*rn[2]-1.0); | |
| 30 | //check we if some length to neighbours are too much | |
| 8f6a69 | 31 | for(i=0;i<vtx->neigh_no;i++){ |
| 352fad | 32 | dist=vtx_distance_sq(vtx,vtx->neigh[i]); |
| 8f6a69 | 33 | if(dist<1.0 || dist>vesicle->dmax) { |
| dcd350 | 34 | vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex)); |
| 8f6a69 | 35 | return TS_FAIL; |
| SP | 36 | } |
| aec47d | 37 | } |
| SP | 38 | //self avoidance check with distant vertices |
| 352fad | 39 | cellidx=vertex_self_avoidance(vesicle, vtx); |
| aec47d | 40 | //check occupation number |
| dcd350 | 41 | retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,&backupvtx[0],vtx); |
| aec47d | 42 | if(retval==TS_FAIL){ |
| dcd350 | 43 | vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex)); |
| aec47d | 44 | return TS_FAIL; |
| SP | 45 | } |
| 1ad6d1 | 46 | |
| SP | 47 | |
| 352fad | 48 | //if all the tests are successful, then energy for vtx and neighbours is calculated |
| 1ad6d1 | 49 | for(i=0;i<vtx->neigh_no;i++){ |
| dcd350 | 50 | memcpy((void *)&backupvtx[i+1],(void *)vtx->neigh[i],sizeof(ts_vertex)); |
| 1ad6d1 | 51 | } |
| aec47d | 52 | |
| SP | 53 | delta_energy=0; |
| 54 | //update the normals of triangles that share bead i. | |
| 8f6a69 | 55 | for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]); |
| aec47d | 56 | energy_vertex(vtx); |
| dcd350 | 57 | delta_energy=vtx->xk*(vtx->energy - (&backupvtx[0])->energy); |
| aec47d | 58 | //the same is done for neighbouring vertices |
| 8f6a69 | 59 | for(i=0;i<vtx->neigh_no;i++){ |
| SP | 60 | oenergy=vtx->neigh[i]->energy; |
| 61 | energy_vertex(vtx->neigh[i]); | |
| 62 | delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy); | |
| aec47d | 63 | } |
| 314f2d | 64 | // fprintf(stderr, "DE=%f\n",delta_energy); |
| aec47d | 65 | //MONTE CARLOOOOOOOO |
| SP | 66 | if(delta_energy>=0){ |
| 67 | #ifdef TS_DOUBLE_DOUBLE | |
| 68 | if(exp(-delta_energy)< drand48() ) | |
| 69 | #endif | |
| 70 | #ifdef TS_DOUBLE_FLOAT | |
| 71 | if(expf(-delta_energy)< (ts_float)drand48()) | |
| 72 | #endif | |
| 73 | #ifdef TS_DOUBLE_LONGDOUBLE | |
| 74 | if(expl(-delta_energy)< (ts_ldouble)drand48()) | |
| 75 | #endif | |
| 76 | { | |
| 77 | //not accepted, reverting changes | |
| dcd350 | 78 | vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex)); |
| 1ad6d1 | 79 | for(i=0;i<vtx->neigh_no;i++){ |
| dcd350 | 80 | vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex)); |
| 1ad6d1 | 81 | } |
| SP | 82 | // fprintf(stderr,"Reverted\n"); |
| 83 | ||
| aec47d | 84 | //update the normals of triangles that share bead i. |
| dcd350 | 85 | for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]); |
| 1ad6d1 | 86 | |
| aec47d | 87 | return TS_FAIL; |
| SP | 88 | } |
| 89 | } | |
| 90 | //END MONTE CARLOOOOOOO | |
| 91 | return TS_SUCCESS; | |
| 92 | } | |
| 93 | ||
