Trisurf Monte Carlo simulator
Samo Penic
2016-07-09 9e5a9c0f110d3ed02751c9d44a3716caa6010a70
src/bondflip.c
@@ -1,3 +1,4 @@
/* vim: set ts=4 sts=4 sw=4 noet : */
#include<stdlib.h>
#include<math.h>
#include "general.h"
@@ -31,7 +32,7 @@
    ts_vertex *k=bond->vtx2;
    ts_uint nei,neip,neim;
    ts_uint i,j;
    ts_double oldenergy, delta_energy, dvol=0.0;
    ts_double oldenergy, delta_energy, dvol=0.0, darea=0.0;
    ts_triangle *lm=NULL,*lp=NULL, *lp1=NULL, *lm2=NULL;
    ts_vertex *kp,*km;
@@ -170,7 +171,7 @@
  //Neigbours of k, it, km, kp don't change its energy.
   if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch>0){dvol = -lm->volume - lp->volume;}
    if(vesicle->tape->constareaswitch==2){darea=-lm->area-lp->area;}
/*    vesicle_volume(vesicle);
    fprintf(stderr,"Volume in the beginning=%1.16e\n", vesicle->volume);
*/
@@ -192,6 +193,39 @@
      dvol = dvol + lm->volume + lp->volume;
      if(vesicle->pswitch==1) delta_energy-= vesicle->pressure*dvol;
   }
    if(vesicle->tape->constareaswitch==2){
        darea=darea+lm->area+lp->area;
/*check whether the dvol is gt than epsvol */
      if(fabs(vesicle->area+darea-A0)>epsarea){
         //restore old state.
         /* restoration procedure copied from few lines below */
             for(i=0;i<4;i++){
         //         fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
            free(orig_vtx[i]->neigh);
            free(orig_vtx[i]->tristar);
            free(orig_vtx[i]->bond);
            free(orig_tria[i]->neigh);
            memcpy((void *)orig_vtx[i],(void *)bck_vtx[i],sizeof(ts_vertex));
            memcpy((void *)orig_tria[i],(void *)bck_tria[i],sizeof(ts_triangle));
         //         fprintf(stderr,"Restored vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
            /* level 2 pointers are redirected*/
             }
             memcpy(bond,bck_bond,sizeof(ts_bond));
             for(i=0;i<4;i++){
            free(bck_vtx[i]);
            free(bck_tria[i]);
         /*         fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d =",i, orig_vtx[i]->neigh_no );
            for(j=0;j<orig_vtx[i]->neigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx);
            fprintf(stderr,"\n"); */
             }
             free(bck_bond);
             return TS_FAIL;
      }
    }
   if(vesicle->tape->constvolswitch == 2){
      /*check whether the dvol is gt than epsvol */
@@ -305,12 +339,14 @@
     /* IF BONDFLIP ACCEPTED, THEN RETURN SUCCESS! */
//            fprintf(stderr,"SUCCESS!!!\n");
 if(vesicle->tape->constvolswitch == 2){
   vesicle->volume+=dvol;
    } else
    if(vesicle->tape->constvolswitch == 1){
    if(vesicle->tape->constvolswitch == 2){
       vesicle->volume+=dvol;
    } else if(vesicle->tape->constvolswitch == 1){
        constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
    }
    if(vesicle->tape->constareaswitch==2){
        vesicle->area+=darea;
    }
   // delete all backups
   for(i=0;i<4;i++){
   free(bck_vtx[i]->neigh);