| 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" | |
| 14 | ||
| 15 | ts_bool single_verticle_timestep(ts_vesicle *vesicle,ts_vertex *vtx,ts_double | |
| 16 | *rn){ | |
| 17 | ts_uint i; | |
| 18 | ts_double dist; | |
| 19 | ts_bool retval; | |
| 20 | ts_uint cellidx; | |
| 21 | ts_double xold,yold,zold; | |
| 22 | ts_double delta_energy,oenergy; | |
| 23 | ts_vertex *ovtx; | |
| 314f2d | 24 | ts_vertex *tvtx=(ts_vertex *)calloc(1,sizeof(ts_vertex)); |
| aec47d | 25 | |
| SP | 26 | //randomly we move the temporary vertex |
| 314f2d | 27 | tvtx->x=vtx->x+vesicle->stepsize*(2.0*rn[0]-1.0); |
| 8f6a69 | 28 | tvtx->y=vtx->y+vesicle->stepsize*(2.0*rn[1]-1.0); |
| SP | 29 | tvtx->z=vtx->z+vesicle->stepsize*(2.0*rn[2]-1.0); |
| aec47d | 30 | //check we if some length to neighbours are too much |
| 8f6a69 | 31 | for(i=0;i<vtx->neigh_no;i++){ |
| SP | 32 | dist=vtx_distance_sq(tvtx,vtx->neigh[i]); |
| 33 | if(dist<1.0 || dist>vesicle->dmax) { | |
| 34 | vtx_free(tvtx); | |
| 314f2d | 35 | // fprintf(stderr,"Fail 1, dist=%f, vesicle->dmax=%f\n", dist, vesicle->dmax); |
| 8f6a69 | 36 | return TS_FAIL; |
| SP | 37 | } |
| aec47d | 38 | } |
| SP | 39 | //self avoidance check with distant vertices |
| 40 | cellidx=vertex_self_avoidance(vesicle, tvtx); | |
| 41 | //check occupation number | |
| 42 | retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx,tvtx); | |
| 43 | if(retval==TS_FAIL){ | |
| 8f6a69 | 44 | vtx_free(tvtx); |
| 314f2d | 45 | // fprintf(stderr,"Fail 2\n"); |
| aec47d | 46 | return TS_FAIL; |
| SP | 47 | } |
| 48 | ||
| 49 | //if all the tests are successful, then we update the vertex position | |
| 8f6a69 | 50 | xold=vtx->x; |
| SP | 51 | yold=vtx->y; |
| 52 | zold=vtx->z; | |
| aec47d | 53 | ovtx=malloc(sizeof(ts_vertex)); |
| SP | 54 | vtx_copy(ovtx,vtx); |
| 8f6a69 | 55 | vtx->x=tvtx->x; |
| SP | 56 | vtx->y=tvtx->y; |
| 57 | vtx->z=tvtx->z; | |
| aec47d | 58 | |
| SP | 59 | delta_energy=0; |
| 60 | //update the normals of triangles that share bead i. | |
| 8f6a69 | 61 | for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]); |
| aec47d | 62 | //energy and curvature |
| SP | 63 | energy_vertex(vtx); |
| 8f6a69 | 64 | delta_energy=vtx->xk*(vtx->energy - ovtx->energy); |
| aec47d | 65 | //the same is done for neighbouring vertices |
| 8f6a69 | 66 | for(i=0;i<vtx->neigh_no;i++){ |
| SP | 67 | oenergy=vtx->neigh[i]->energy; |
| 68 | energy_vertex(vtx->neigh[i]); | |
| 69 | delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy); | |
| aec47d | 70 | } |
| 314f2d | 71 | // fprintf(stderr, "DE=%f\n",delta_energy); |
| aec47d | 72 | //MONTE CARLOOOOOOOO |
| SP | 73 | if(delta_energy>=0){ |
| 74 | #ifdef TS_DOUBLE_DOUBLE | |
| 75 | if(exp(-delta_energy)< drand48() ) | |
| 76 | #endif | |
| 77 | #ifdef TS_DOUBLE_FLOAT | |
| 78 | if(expf(-delta_energy)< (ts_float)drand48()) | |
| 79 | #endif | |
| 80 | #ifdef TS_DOUBLE_LONGDOUBLE | |
| 81 | if(expl(-delta_energy)< (ts_ldouble)drand48()) | |
| 82 | #endif | |
| 83 | { | |
| 84 | //not accepted, reverting changes | |
| 8f6a69 | 85 | vtx->x=xold; |
| SP | 86 | vtx->y=yold; |
| 87 | vtx->z=zold; | |
| aec47d | 88 | //update the normals of triangles that share bead i. |
| 8f6a69 | 89 | for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]); |
| aec47d | 90 | //energy and curvature |
| SP | 91 | energy_vertex(vtx); |
| 92 | //the same is done for neighbouring vertices | |
| 8f6a69 | 93 | for(i=0;i<vtx->neigh_no;i++) energy_vertex(vtx->neigh[i]); |
| SP | 94 | free(ovtx->bond_length); |
| 95 | free(ovtx->bond_length_dual); | |
| aec47d | 96 | free(ovtx); |
| 8f6a69 | 97 | vtx_free(tvtx); |
| aec47d | 98 | return TS_FAIL; |
| SP | 99 | } |
| 100 | } | |
| 101 | //END MONTE CARLOOOOOOO | |
| 102 | ||
| 103 | //TODO: change cell occupation if necessary! | |
| 314f2d | 104 | // fprintf(stderr,"Success!!\n"); |
| 8f6a69 | 105 | free(ovtx->bond_length); |
| SP | 106 | free(ovtx->bond_length_dual); |
| aec47d | 107 | free(ovtx); |
| 8f6a69 | 108 | vtx_free(tvtx); |
| aec47d | 109 | return TS_SUCCESS; |
| SP | 110 | } |
| 111 | ||
