Trisurf Monte Carlo simulator
Samo Penic
2014-03-05 719c9febac2eaff9483fda487b57684afbb59bb2
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#include<stdlib.h>
#include<math.h>
#include "general.h"
#include "vertex.h"
#include "bond.h"
#include "triangle.h"
#include "vesicle.h"
#include "energy.h"
#include "timestep.h"
#include "cell.h"
#include "bondflip.h"
//#include "io.h"
#include<stdio.h>
 
ts_bool single_bondflip_timestep(ts_vesicle *vesicle, ts_bond *bond, ts_double *rn){
/*c  Vertex and triangle (lm and lp) indexing for bond flip:
c      +----- k-------+              +----- k ------+
c      |lm1 / ^ \ lp1 |              |lm1 /   \ lp1 |
c      |  /   |   \   |              |  /       \   |
c      |/     |     \ |     FLIP     |/    lm     \ |
c     km  lm  | lp   kp    --->      km ---------> kp  
c      |\     |     / |              |\    lp     / |  
c      |  \   |   /   |              |  \       /   |
c      |lm2 \ | / lp2 |              |lm2 \   / lp2 |
c      +------it------+              +----- it -----+
c
*/
    ts_vertex *it=bond->vtx1;
    ts_vertex *k=bond->vtx2;
  //  ts_uint nei,neip,neim;
    ts_uint i;
    ts_double oldenergy, delta_energy;
#ifdef DEBUG
    if(bond->adjvtx[0]==NULL || bond->adjvtx[1]==NULL) fatal ("single_bondflip_timestep: Adjvertex for called bond is null. This should not happen!",999);
#endif
    ts_vertex *kp=bond->adjvtx[1],*km=bond->adjvtx[0];
//    ts_triangle *lm=NULL, *lp=NULL;
 
/* test if the membrane is wrapped too much, so that kp is nearest neighbour of
 * km. If it is true, then don't flip! */
/*TODO: dec2013, i think this never happens!
      for(i=0;i<km->neigh->n;i++){
        if(km->neigh->vtx[i] == kp) return TS_FAIL;
    }
*/
 
 
 //   fprintf(stderr,"Membrane didn't wrap too much.. Continue.\n");
/* if bond would be too long, return... */
    if(vtx_distance_sq(bond->adjvtx[0],bond->adjvtx[1]) > vesicle->dmax ) return TS_FAIL;
  //  fprintf(stderr,"Bond will not be too long.. Continue.\n");
 
/* we make a bond flip. this is different than in original fortran */
// 0. step. Get memory prior the flip
  oldenergy=0;
  oldenergy+=k->xk* k->energy;
  oldenergy+=kp->xk* kp->energy;
  oldenergy+=km->xk* km->energy;
  oldenergy+=it->xk* it->energy;
//  for(i=0;i<k->neigh_no;i++) oldenergy+=k->neigh[i]->xk*k->neigh[i]->energy;
//  for(i=0;i<kp->neigh_no;i++) oldenergy+=kp->neigh[i]->xk*kp->neigh[i]->energy;
//  for(i=0;i<km->neigh_no;i++) oldenergy+=km->neigh[i]->xk*km->neigh[i]->energy;
//  for(i=0;i<it->neigh_no;i++) oldenergy+=it->neigh[i]->xk*it->neigh[i]->energy;
/*
fprintf(stderr,"*** Naslov k=%ld\n",(long)k);
fprintf(stderr,"*** Naslov it=%ld\n",(long)it);
fprintf(stderr,"*** Naslov km=%ld\n",(long)km);
fprintf(stderr,"*** Naslov kp=%ld\n",(long)kp);
 
for(i=0;i<k->neigh_no;i++)
    fprintf(stderr,"k sosed=%ld\n",(long)k->neigh[i]);
for(i=0;i<it->neigh_no;i++)
    fprintf(stderr,"it sosed=%ld\n",(long)it->neigh[i]);
 
for(i=0;i<km->neigh_no;i++)
    fprintf(stderr,"km sosed=%ld\n",(long)km->neigh[i]);
for(i=0;i<kp->neigh_no;i++)
    fprintf(stderr,"kp sosed=%ld\n",(long)kp->neigh[i]);
 
 
*/
 //   fprintf(stderr,"I WAS HERE! Before bondflip!\n");
    ts_flip_bond(bond);
//    fprintf(stderr,"I WAS HERE! Bondflip successful!\n");
 
/* Calculating the new energy */
  delta_energy=0;
/* TODO: why this neighs are recalculated? Not necessary! */
  for(i=0;i<k->neigh->n;i++) energy_vertex(k->neigh->vtx[i]);
  for(i=0;i<kp->neigh->n;i++) energy_vertex(kp->neigh->vtx[i]);
  for(i=0;i<km->neigh->n;i++) energy_vertex(km->neigh->vtx[i]);
  for(i=0;i<it->neigh->n;i++) energy_vertex(it->neigh->vtx[i]);
  delta_energy+=k->xk* k->energy;
  delta_energy+=kp->xk* kp->energy;
  delta_energy+=km->xk* km->energy;
  delta_energy+=it->xk* it->energy;
//  for(i=0;i<k->neigh_no;i++) delta_energy+=k->neigh[i]->xk*k->neigh[i]->energy;
//  for(i=0;i<kp->neigh_no;i++) delta_energy+=kp->neigh[i]->xk*kp->neigh[i]->energy;
//  for(i=0;i<km->neigh_no;i++) delta_energy+=km->neigh[i]->xk*km->neigh[i]->energy;
//  for(i=0;i<it->neigh_no;i++) delta_energy+=it->neigh[i]->xk*it->neigh[i]->energy;
  delta_energy-=oldenergy;
 // fprintf(stderr,"I WAS HERE! Got energy!\n");
/* MONTE CARLO */
    if(delta_energy>=0){
#ifdef TS_DOUBLE_DOUBLE
        if(exp(-delta_energy)< drand48() )
#endif
#ifdef TS_DOUBLE_FLOAT
        if(expf(-delta_energy)< (ts_float)drand48())
#endif
#ifdef TS_DOUBLE_LONGDOUBLE
        if(expl(-delta_energy)< (ts_ldouble)drand48())
#endif
        {
            //not accepted, reverting changes
            fprintf(stderr,"Failed to move, due to MC\n");
 
//            ts_flip_bond(km,kp,it,k, bond);
            ts_flip_bond(bond);
                
 
/*
fprintf(stderr,"*** Naslov k=%d\n",k);
fprintf(stderr,"*** Naslov it=%d\n",it);
fprintf(stderr,"*** Naslov km=%d\n",km);
fprintf(stderr,"*** Naslov kp=%d\n",kp);
for(i=0;i<k->neigh_no;i++)
    fprintf(stderr,"k sosed=%d\n",k->neigh[i]);
for(i=0;i<it->neigh_no;i++)
    fprintf(stderr,"it sosed=%d\n",it->neigh[i]);
 
 
for(i=0;i<km->neigh_no;i++)
    fprintf(stderr,"km sosed=%d\n",km->neigh[i]);
for(i=0;i<kp->neigh_no;i++)
    fprintf(stderr,"kp sosed=%d\n",kp->neigh[i]);
*/
 
 
 
        //    fprintf(stderr,"Reverted condition!\n");
            return TS_FAIL;
        }
    }
            fprintf(stderr,"Success\n");
 
 
/* IF BONDFLIP ACCEPTED, THEN RETURN SUCCESS! */
    return TS_SUCCESS;
}
 
 
ts_bool ts_flip_bond(ts_bond *bond){
fprintf(stderr,"Called!\n");
    ts_triangle *lm=NULL,*lp=NULL, *lp1=NULL, *lm2=NULL;
    ts_uint i,j; //lmidx, lpidx;
 
ts_vertex *it=bond->vtx1;
ts_vertex *k=bond->vtx2;
ts_vertex *km=bond->adjvtx[0];
ts_vertex *kp=bond->adjvtx[1];
lm=bond->tria[0];
lp=bond->tria[1];
/*
// DEBUG TESTING!
fprintf(stderr,"*** Naslov k=%d\n",k);
fprintf(stderr,"*** Naslov it=%d\n",it);
fprintf(stderr,"*** Naslov km=%d\n",km);
fprintf(stderr,"*** Naslov kp=%d\n",kp);
 
for(i=0;i<k->neigh_no;i++)
    fprintf(stderr,"k sosed=%d\n",k->neigh[i]);
for(i=0;i<it->neigh_no;i++)
    fprintf(stderr,"it sosed=%d\n",it->neigh[i]);
 
 
// END DEBUG TESTING!
*/
//find bonds between k and kp (adj[1] vtx)
//find bonds between it and km (adj[0] vtx)
 
for(i=0;i<3;i++){
if(lm->neigh[i]==lp) break;
    for(j=0;j<3;j++){
        if(lm->neigh[i]->vertex[j]==it) lm2=lm->neigh[i];
    }
}
 
for(i=0;i<3;i++){
if(lp->neigh[i]==lm) break;
    for(j=0;j<3;j++){
        if(lp->neigh[i]->vertex[j]==k) lp1=lp->neigh[i];
    }
}
 
/*
for(i=0;i<it->tristar_no;i++){
    if((it->tristar[i]->vertex[0]==km || it->tristar[i]->vertex[1]==km || it->tristar[i]->vertex[2]==km) && (it->tristar[i]->vertex[0]==it || it->tristar[i]->vertex[1]==it || it->tristar[i]->vertex[2]==it)){
        lm2=it->tristar[i];
    }
    else if ((it->tristar[i]->vertex[0]==kp || it->tristar[i]->vertex[1]==kp || it->tristar[i]->vertex[2]==kp) && (it->tristar[i]->vertex[0]==k || it->tristar[i]->vertex[1]==k || it->tristar[i]->vertex[2]==k)){
        lp1=it->tristar[i];
    }
}
*/
if(lm2==NULL ) fatal("ts_flip_bond: Cannot find triangles lm2!",999);
if(lp1==NULL ) fatal("ts_flip_bond: Cannot find triangles lp1!",999);
if(lm2==NULL || lp1==NULL) fatal("ts_flip_bond: Cannot find triangles lm2 and lp1!",999);
 
/*
//DEBUG TESTING
fprintf(stderr,"1. step: lm, lm2, lp1 and lp found!\n");
fprintf(stderr,"--- Naslov lm=%ld",(long)lm);
 
 
fprintf(stderr,"   vtxs(%ld, %ld, %ld)\n",(long)lm->vertex[0],(long)lm->vertex[1], (long)lm->vertex[2]);
fprintf(stderr,"--- Naslov lp=%ld",(long)lp);
fprintf(stderr,"   vtxs(%ld, %ld, %ld)\n",(long)lp->vertex[0],(long)lp->vertex[1], (long)lp->vertex[2]);
fprintf(stderr,"--- Naslov lm2=%ld",(long)lm2);
fprintf(stderr,"   vtxs(%ld, %ld, %ld)\n",(long)lm2->vertex[0],(long)lm2->vertex[1], (long)lm2->vertex[2]);
fprintf(stderr,"--- Naslov lp1=%ld",(long)lp1);
fprintf(stderr,"   vtxs(%ld, %ld, %ld)\n",(long)lp1->vertex[0],(long)lp1->vertex[1], (long)lp1->vertex[2]);
 
for(i=0;i<lm->neigh_no;i++)
    fprintf(stderr,"lm sosed=%ld\n",(long)lm->neigh[i]);
for(i=0;i<lp->neigh_no;i++)
    fprintf(stderr,"lp sosed=%ld\n",(long)lp->neigh[i]);
// END DEBUG TESTING
*/
/*
// DEBUG TESTING!
 
for(i=0;i<3;i++){
 
    if(lp1->neigh[i]==lp) fprintf(stderr,"Nasel sem par lp1->lp\n");
    if(lp->neigh[i]==lp1) fprintf(stderr,"Nasel sem par lp->lp1\n");
    if(lm2->neigh[i]==lm) fprintf(stderr,"Nasel sem par lm2->lm\n");
    if(lm->neigh[i]==lm2) fprintf(stderr,"Nasel sem par lm->lm2\n");
}
// END DEBUG TESTING!
*/
 
 
// 2. step. We change the triangle vertices... (actual bond flip)
    for(i=0;i<3;i++) if(lm->vertex[i]== it) lm->vertex[i]= kp;
    for(i=0;i<3;i++) if(lp->vertex[i]== k) lp->vertex[i]= km;
//fprintf(stderr,"2. step: actual bondflip made\n");
// 2a. step. If any changes in triangle calculations must be done, do it here!
//   * normals are recalculated here
    triangle_normal_vector(lp);
    triangle_normal_vector(lm);
//fprintf(stderr,"2a. step: triangle normals recalculated\n");
// 3. step. Correct neighbours in vertex_list
 
 
            vertex_list_remove_vtx(k->neigh, it);
            vertex_list_remove_vtx(it->neigh, k);
    //vtx_remove_neighbour(k,it);
//            vtx_remove_neighbour(it,k);
//fprintf(stderr,"3. step (PROGRESS): removed k and it neighbours\n");
    
            //Tukaj pa nastopi tezava... Kam dodati soseda?
        
//            vtx_insert_neighbour(km,kp,k);
//            vtx_insert_neighbour(kp,km,it);
            vtx_add_neighbour(km,kp); //pazi na vrstni red.
            vtx_add_neighbour(kp,km);
//fprintf(stderr,"3. step: vertex neighbours corrected\n");
 
// 3a. step. If any changes to ts_vertex, do it here!
//   bond_length calculatons not required for it is done in energy.c
 
// 4. step. Correct bond_list (don't know why I still have it!)
            bond->vtx1=km;
            bond->vtx2=kp;
//fprintf(stderr,"4. step: bondlist corrected\n");
 
 
// 5. step. Correct neighbouring triangles 
   
    triangle_remove_neighbour(lp,lp1);
  //  fprintf(stderr,".\n");
    triangle_remove_neighbour(lp1,lp);
  //  fprintf(stderr,".\n");
    triangle_remove_neighbour(lm,lm2);
  //  fprintf(stderr,".\n");
    triangle_remove_neighbour(lm2,lm);
   
    triangle_add_neighbour(lm,lp1);    
    triangle_add_neighbour(lp1,lm);
    triangle_add_neighbour(lp,lm2);  //Vrstni red?!
    triangle_add_neighbour(lm2,lp);
 
//fprintf(stderr,"5. step: triangle neigbours corrected\n");
 
 
// 6. step. Correct tristar for vertices km, kp, k and it
            vertex_add_tristar(km,lp);  // Preveri vrstni red!
            vertex_add_tristar(kp,lm);
            vtx_remove_tristar(it,lm);
            vtx_remove_tristar(k,lp);
//fprintf(stderr,"6. step: tristar corrected\n");
 
/*
//DEBUG TESTING
fprintf(stderr,"--- Naslov lm=%d",lm);
 
 
fprintf(stderr,"   vtxs(%d, %d, %d)\n",lm->vertex[0],lm->vertex[1], lm->vertex[2]);
fprintf(stderr,"--- Naslov lp=%d",lp);
fprintf(stderr,"   vtxs(%d, %d, %d)\n",lp->vertex[0],lp->vertex[1], lp->vertex[2]);
fprintf(stderr,"--- Naslov lm2=%d",lm2);
fprintf(stderr,"   vtxs(%d, %d, %d)\n",lm2->vertex[0],lm2->vertex[1], lm2->vertex[2]);
fprintf(stderr,"--- Naslov lp1=%d",lp1);
fprintf(stderr,"   vtxs(%d, %d, %d)\n",lp1->vertex[0],lp1->vertex[1], lp1->vertex[2]);
 
for(i=0;i<lm->neigh_no;i++)
    fprintf(stderr,"lm sosed=%d\n",lm->neigh[i]);
for(i=0;i<lp->neigh_no;i++)
    fprintf(stderr,"lp sosed=%d\n",lp->neigh[i]);
// END DEBUG TESTING
*/
  energy_vertex(k);
  energy_vertex(kp);
  energy_vertex(km);
  energy_vertex(it);
 
//Extra steps for new bond data structure
 
bond->adjvtx[0]=k;
bond->adjvtx[1]=it;
// END modifications to data structure!
 
 
    return TS_SUCCESS;
}