| | |
| | | oldenergy+=kp->xk* kp->energy; |
| | | oldenergy+=km->xk* km->energy; |
| | | oldenergy+=it->xk* it->energy; |
| | | oldenergy+=bond->energy; /* attraction with neighboring vertices, that have spontaneous curvature */ |
| | | //Neigbours of k, it, km, kp don't change its energy. |
| | | |
| | | if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch>0){dvol = -lm->volume - lp->volume;} |
| | |
| | | */ |
| | | |
| | | /* fix data structure for flipped bond */ |
| | | ts_flip_bond(k,it,km,kp, bond,lm, lp, lm2, lp1); |
| | | ts_flip_bond(k,it,km,kp, bond,lm, lp, lm2, lp1, vesicle->tape->w); |
| | | |
| | | |
| | | /* Calculating the new energy */ |
| | |
| | | delta_energy+=kp->xk* kp->energy; |
| | | delta_energy+=km->xk* km->energy; |
| | | delta_energy+=it->xk* it->energy; |
| | | delta_energy+=bond->energy; /* attraction with neighboring vertices, that have spontaneous curvature */ |
| | | //Neigbours of k, it, km, kp don't change its energy. |
| | | |
| | | delta_energy-=oldenergy; |
| | |
| | | |
| | | |
| | | ts_bool ts_flip_bond(ts_vertex *k,ts_vertex *it,ts_vertex *km, ts_vertex *kp, |
| | | ts_bond *bond, ts_triangle *lm, ts_triangle *lp, ts_triangle *lm2, ts_triangle *lp1){ |
| | | ts_bond *bond, ts_triangle *lm, ts_triangle *lp, ts_triangle *lm2, ts_triangle *lp1, ts_double w_energy){ |
| | | |
| | | ts_uint i; //lmidx, lpidx; |
| | | if(k==NULL || it==NULL || km==NULL || kp==NULL){ |
| | |
| | | energy_vertex(kp); |
| | | energy_vertex(km); |
| | | energy_vertex(it); |
| | | attraction_bond_energy(bond, w_energy); |
| | | // END modifications to data structure! |
| | | return TS_SUCCESS; |
| | | } |
| | |
| | | |
| | | ts_bool single_bondflip_timestep(ts_vesicle *vesicle, ts_bond *bond, ts_double *rn); |
| | | |
| | | ts_bool ts_flip_bond(ts_vertex *k,ts_vertex *it,ts_vertex *km, ts_vertex *kp, ts_bond *bond, ts_triangle *lm, ts_triangle *lp, ts_triangle *lm2, ts_triangle *lp1); |
| | | ts_bool ts_flip_bond(ts_vertex *k,ts_vertex *it,ts_vertex *km, ts_vertex *kp, ts_bond *bond, ts_triangle *lm, ts_triangle *lp, ts_triangle *lm2, ts_triangle *lp1, ts_double w_energy); |
| | | #endif |
| | |
| | | inline ts_bool attraction_bond_energy(ts_bond *bond, ts_double w){ |
| | | |
| | | if(fabs(bond->vtx1->c)>1e-16 && fabs(bond->vtx2->c)>1e-16){ |
| | | bond->energy=w; |
| | | bond->energy=-w; |
| | | } |
| | | else { |
| | | bond->energy=0.0; |
| | |
| | | ####### Program Control ############ |
| | | #how many MC sweeps between subsequent records of states to disk |
| | | #200000 |
| | | mcsweeps=200 |
| | | mcsweeps=2000 |
| | | #how many initial mcsweeps*inititer MC sweeps before recording to disk? |
| | | #2 |
| | | inititer=0 |
| | |
| | | |
| | | #NirGov branch only! |
| | | #number of vertices with spontaneous curvature (integer) |
| | | number_of_vertices_with_c0=1447 |
| | | number_of_vertices_with_c0=300 |
| | | #spontaneous curvature (float) |
| | | c0=2.0 |
| | | #energy of attraction of vertices with spontaneous curvature |
| | | w=1.0 |
| | | c0=0.5 |
| | | #energy of attraction of vertices with spontaneous curvature (float, positive value for attraction) |
| | | w=10.0 |
| | | |