From 14779bacf71a5343338051dcb83efda309e23669 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Mon, 04 Jul 2016 18:35:03 +0000
Subject: [PATCH] Small addition, not sure if it is necessary

---
 src/vertexmove.c |  486 +++++++++++++++++++++++++++++++++++++++++++++++------
 1 files changed, 431 insertions(+), 55 deletions(-)

diff --git a/src/vertexmove.c b/src/vertexmove.c
index 243463f..fb74a06 100644
--- a/src/vertexmove.c
+++ b/src/vertexmove.c
@@ -1,3 +1,4 @@
+/* vim: set ts=4 sts=4 sw=4 noet : */
 #include<stdlib.h>
 #include<math.h>
 #include "general.h"
@@ -9,66 +10,197 @@
 #include "timestep.h"
 #include "cell.h"
 //#include "io.h"
+#include "io.h"
 #include<stdio.h>
 #include "vertexmove.h"
+#include <string.h>
+#include "constvol.h"
 
-ts_bool single_verticle_timestep(ts_vesicle *vesicle,ts_vertex *vtx,ts_double
-*rn){
+ts_bool single_verticle_timestep(ts_vesicle *vesicle,ts_vertex *vtx,ts_double *rn){
     ts_uint i;
     ts_double dist;
-    ts_vertex *tvtx=(ts_vertex *)malloc(sizeof(ts_vertex));
-	tvtx->data=init_vertex_data();
     ts_bool retval; 
     ts_uint cellidx; 
-    ts_double xold,yold,zold;
-    ts_double delta_energy,oenergy;
-    ts_vertex *ovtx;
+    ts_double delta_energy, delta_energy_cv,oenergy,dvol=0.0, darea=0.0;
+    ts_double costheta,sintheta,phi,r;
+	//This will hold all the information of vtx and its neighbours
+	ts_vertex backupvtx[20], *constvol_vtx_moved=NULL, *constvol_vtx_backup=NULL;
+	memcpy((void *)&backupvtx[0],(void *)vtx,sizeof(ts_vertex));
 
-    //randomly we move the temporary vertex
-    tvtx->data->x=vtx->data->x+vesicle->stepsize*(2.0*rn[0]-1.0);
-    tvtx->data->y=vtx->data->y+vesicle->stepsize*(2.0*rn[1]-1.0);
-    tvtx->data->z=vtx->data->z+vesicle->stepsize*(2.0*rn[2]-1.0);
-    //check we if some length to neighbours are too much
-    for(i=0;i<vtx->data->neigh_no;i++){
-        dist=vtx_distance_sq(tvtx,vtx->data->neigh[i]);
-        if(dist<1.0 || dist>vesicle->dmax) return TS_FAIL;
+	//Some stupid tests for debugging cell occupation!
+/*     	cellidx=vertex_self_avoidance(vesicle, vtx);
+	if(vesicle->clist->cell[cellidx]==vtx->cell){
+		fprintf(stderr,"Idx match!\n");
+	} else {
+		fprintf(stderr,"***** Idx don't match!\n");
+		fatal("ENding.",1);
+	}
+*/
+
+    	//temporarly moving the vertex
+//	vtx->x=vtx->x+vesicle->stepsize*(2.0*rn[0]-1.0);
+//    	vtx->y=vtx->y+vesicle->stepsize*(2.0*rn[1]-1.0);
+//    	vtx->z=vtx->z+vesicle->stepsize*(2.0*rn[2]-1.0);
+
+//random move in a sphere with radius stepsize:
+	r=vesicle->stepsize*rn[0];
+	phi=rn[1]*2*M_PI;
+	costheta=2*rn[2]-1;
+	sintheta=sqrt(1-pow(costheta,2));
+	vtx->x=vtx->x+r*sintheta*cos(phi);
+	vtx->y=vtx->y+r*sintheta*sin(phi);
+	vtx->z=vtx->z+r*costheta;
+
+
+//distance with neighbours check
+    for(i=0;i<vtx->neigh_no;i++){
+        dist=vtx_distance_sq(vtx,vtx->neigh[i]);
+        if(dist<1.0 || dist>vesicle->dmax) {
+		    vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
+    		return TS_FAIL;
+		}
     }
-fprintf(stderr,"Was here!\n");
-    //self avoidance check with distant vertices
-     cellidx=vertex_self_avoidance(vesicle, tvtx);
-    //check occupation number
-     retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx,tvtx);
+
+// Distance with grafted poly-vertex check:	
+	if(vtx->grafted_poly!=NULL){
+		dist=vtx_distance_sq(vtx,vtx->grafted_poly->vlist->vtx[0]);
+        if(dist<1.0 || dist>vesicle->dmax) {
+		vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
+		return TS_FAIL;
+		}
+	}
+
+// TODO: Maybe faster if checks only nucleus-neighboring cells
+// Nucleus penetration check:
+//#define SQ(x) x*x
+if(vesicle->R_nucleus>0.0){
+	if ((vtx->x-vesicle->nucleus_center[0])*(vtx->x-vesicle->nucleus_center[0])+ (vtx->y-vesicle->nucleus_center[1])*(vtx->y-vesicle->nucleus_center[1]) + (vtx->z-vesicle->nucleus_center[2])*(vtx->z-vesicle->nucleus_center[2]) < vesicle->R_nucleus){
+		vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
+		return TS_FAIL;
+	}
+} else if(vesicle->R_nucleusX>0.0){
+//	fprintf(stderr,"DEBUG, (Rx, Ry,Rz)^2=(%f,%f,%f)\n",vesicle->R_nucleusX, vesicle->R_nucleusY, vesicle->R_nucleusZ);
+//	if (SQ(vtx->x-vesicle->nucleus_center[0])/vesicle->R_nucleusX + SQ(vtx->y-vesicle->nucleus_center[1])/vesicle->R_nucleusY + SQ(vtx->z-vesicle->nucleus_center[2])/vesicle->R_nucleusZ < 1.0){
+	if ((vtx->x-vesicle->nucleus_center[0])*(vtx->x-vesicle->nucleus_center[0])/vesicle->R_nucleusX + (vtx->y-vesicle->nucleus_center[1])*(vtx->y-vesicle->nucleus_center[1])/vesicle->R_nucleusY + (vtx->z-vesicle->nucleus_center[2])*(vtx->z-vesicle->nucleus_center[2])/vesicle->R_nucleusZ < 1.0){
+//	if (SQ(vtx->x)/vesicle->R_nucleusX + SQ(vtx->y)/vesicle->R_nucleusY + SQ(vtx->z)/vesicle->R_nucleusZ < 1.0){
+		vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
+		return TS_FAIL;
+	}
+
+}
+//#undef SQ
+//self avoidance check with distant vertices
+	cellidx=vertex_self_avoidance(vesicle, vtx);
+	//check occupation number
+	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
+
     if(retval==TS_FAIL){
+		vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
         return TS_FAIL;
     } 
+   
+ 
+//if all the tests are successful, then energy for vtx and neighbours is calculated
+	for(i=0;i<vtx->neigh_no;i++){
+	memcpy((void *)&backupvtx[i+1],(void *)vtx->neigh[i],sizeof(ts_vertex));
+	}
+
+	if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch>0){
+		for(i=0;i<vtx->tristar_no;i++) dvol-=vtx->tristar[i]->volume;
+	}
+
+    if(vesicle->tape->constareaswitch==2){
+		for(i=0;i<vtx->tristar_no;i++) darea-=vtx->tristar[i]->area;
     
-    //if all the tests are successful, then we update the vertex position
-    xold=vtx->data->x;
-    yold=vtx->data->y;
-    zold=vtx->data->z;
-    ovtx=malloc(sizeof(ts_vertex));
-    vtx_copy(ovtx,vtx);
-    vtx->data->x=tvtx->data->x;
-    vtx->data->y=tvtx->data->y;
-    vtx->data->z=tvtx->data->z;
+    }
 
     delta_energy=0;
+    
+//    vesicle_volume(vesicle);
+//    fprintf(stderr,"Volume in the beginning=%1.16e\n", vesicle->volume);
+
     //update the normals of triangles that share bead i.
-    for(i=0;i<vtx->data->tristar_no;i++) triangle_normal_vector(vtx->data->tristar[i]);
-    //energy and curvature
+    for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
+	oenergy=vtx->energy;
     energy_vertex(vtx);
-    delta_energy=vtx->data->xk*(vtx->data->energy - ovtx->data->energy);
+    delta_energy=vtx->xk*(vtx->energy - oenergy);
     //the same is done for neighbouring vertices
-    for(i=0;i<vtx->data->neigh_no;i++){
-        oenergy=vtx->data->neigh[i]->data->energy;
-        energy_vertex(vtx->data->neigh[i]);
-        delta_energy+=vtx->data->neigh[i]->data->xk*(vtx->data->neigh[i]->data->energy-oenergy);
+    for(i=0;i<vtx->neigh_no;i++){
+        oenergy=vtx->neigh[i]->energy;
+        energy_vertex(vtx->neigh[i]);
+        delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
     }
-    fprintf(stderr, "DE=%f\n",delta_energy);
+
+	if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch >0){
+		for(i=0;i<vtx->tristar_no;i++) dvol+=vtx->tristar[i]->volume;
+        if(vesicle->pswitch==1) delta_energy-=vesicle->pressure*dvol;
+	};
+
+    if(vesicle->tape->constareaswitch==2){
+        /* check whether the darea is gt epsarea */
+		for(i=0;i<vtx->tristar_no;i++) darea+=vtx->tristar[i]->area;
+        if(fabs(vesicle->area+darea-A0)>epsarea){
+	        //restore old state.
+ 			vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
+	        	for(i=0;i<vtx->neigh_no;i++){
+		        	vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
+	        	}
+            		for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]); 
+            		//fprintf(stderr,"fajlam!\n");
+            		return TS_FAIL;
+		}
+
+
+    }
+
+	if(vesicle->tape->constvolswitch==2){
+		/*check whether the dvol is gt than epsvol */
+			//fprintf(stderr,"DVOL=%1.16e\n",dvol);
+		if(fabs(vesicle->volume+dvol-V0)>epsvol){
+			//restore old state.
+ 			vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
+	        	for(i=0;i<vtx->neigh_no;i++){
+		        	vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
+	        	}
+            		for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]); 
+            		//fprintf(stderr,"fajlam!\n");
+            		return TS_FAIL;
+		}
+
+	} else
+//    vesicle_volume(vesicle);
+//    fprintf(stderr,"Volume before=%1.16e\n", vesicle->volume);
+   if(vesicle->tape->constvolswitch == 1){
+        retval=constvolume(vesicle, vtx, -dvol, &delta_energy_cv, &constvol_vtx_moved,&constvol_vtx_backup);
+        if(retval==TS_FAIL){ // if we couldn't move the vertex to assure constant volume
+            vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
+	        for(i=0;i<vtx->neigh_no;i++){
+		        vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
+	        }
+            for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]); 
+ //           fprintf(stderr,"fajlam!\n");
+            return TS_FAIL;
+        }
+//    vesicle_volume(vesicle);
+//    fprintf(stderr,"Volume after=%1.16e\n", vesicle->volume);
+//    fprintf(stderr,"Volume after-dvol=%1.16e\n", vesicle->volume-dvol);
+//    fprintf(stderr,"Denergy before=%e\n",delta_energy);
+    
+    delta_energy+=delta_energy_cv;
+//    fprintf(stderr,"Denergy after=%e\n",delta_energy);
+    }
+/* No poly-bond energy for now!
+	if(vtx->grafted_poly!=NULL){
+		delta_energy+=
+			(pow(sqrt(vtx_distance_sq(vtx, vtx->grafted_poly->vlist->vtx[0])-1),2)-
+			pow(sqrt(vtx_distance_sq(&backupvtx[0], vtx->grafted_poly->vlist->vtx[0])-1),2)) *vtx->grafted_poly->k;
+	}
+*/
+//   fprintf(stderr, "DE=%f\n",delta_energy);
     //MONTE CARLOOOOOOOO
     if(delta_energy>=0){
 #ifdef TS_DOUBLE_DOUBLE
-        if(exp(-delta_energy)< drand48() )
+        if(exp(-delta_energy)< drand48())
 #endif
 #ifdef TS_DOUBLE_FLOAT
         if(expf(-delta_energy)< (ts_float)drand48())
@@ -78,28 +210,272 @@
 #endif
     {
     //not accepted, reverting changes
-    vtx->data->x=xold;
-    vtx->data->y=yold;
-    vtx->data->z=zold;
+  //  fprintf(stderr,"MC failed\n");
+	vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
+	for(i=0;i<vtx->neigh_no;i++){
+		vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
+	}
+	
     //update the normals of triangles that share bead i.
-    for(i=0;i<vtx->data->tristar_no;i++) triangle_normal_vector(vtx->data->tristar[i]);
-    //energy and curvature
-    energy_vertex(vtx);
-    //the same is done for neighbouring vertices
-    for(i=0;i<vtx->data->neigh_no;i++) energy_vertex(vtx->data->neigh[i]);
-  free(ovtx->data->bond_length);
-    free(ovtx->data->bond_length_dual);
-    free(ovtx);
+   for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
+
+//    fprintf(stderr, "before vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
+    if(vesicle->tape->constvolswitch == 1){
+        constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
+    }
+//    fprintf(stderr, "after vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
+//    vesicle_volume(vesicle);
+//    fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume);
     return TS_FAIL; 
     }
 }
+	//accepted	
+ //   fprintf(stderr,"MC accepted\n");
+//	oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
+	if(vtx->cell!=vesicle->clist->cell[cellidx]){
+		retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
+//		if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
+		if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx[0].cell,vtx);
+		
+	}
+
+    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;
+    }
+//	if(oldcellidx);
     //END MONTE CARLOOOOOOO
-
-    //TODO: change cell occupation if necessary!
-
-    free(ovtx->data->bond_length);
-    free(ovtx->data->bond_length_dual);
-    free(ovtx);
+//    vesicle_volume(vesicle);
+//    fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);
     return TS_SUCCESS;
 }
 
+
+ts_bool single_poly_vertex_move(ts_vesicle *vesicle,ts_poly *poly,ts_vertex *vtx,ts_double *rn){
+	ts_uint i;
+	ts_bool retval; 
+	ts_uint cellidx; 
+//	ts_double delta_energy;
+	ts_double costheta,sintheta,phi,r;
+	ts_double dist;
+	//This will hold all the information of vtx and its neighbours
+	ts_vertex backupvtx;
+//	ts_bond backupbond[2];
+	memcpy((void *)&backupvtx,(void *)vtx,sizeof(ts_vertex));
+
+	//random move in a sphere with radius stepsize:
+	r=vesicle->stepsize*rn[0];
+	phi=rn[1]*2*M_PI;
+	costheta=2*rn[2]-1;
+	sintheta=sqrt(1-pow(costheta,2));
+	vtx->x=vtx->x+r*sintheta*cos(phi);
+	vtx->y=vtx->y+r*sintheta*sin(phi);
+	vtx->z=vtx->z+r*costheta;
+
+
+	//distance with neighbours check
+	for(i=0;i<vtx->neigh_no;i++){
+		dist=vtx_distance_sq(vtx,vtx->neigh[i]);
+		if(dist<1.0 || dist>vesicle->dmax) {
+			vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
+			return TS_FAIL;
+		}
+	}
+
+// Distance with grafted vesicle-vertex check:	
+	if(vtx==poly->vlist->vtx[0]){
+		dist=vtx_distance_sq(vtx,poly->grafted_vtx);
+        if(dist<1.0 || dist>vesicle->dmax) {
+		vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
+		return TS_FAIL;
+		}
+	}
+
+
+	//self avoidance check with distant vertices
+	cellidx=vertex_self_avoidance(vesicle, vtx);
+	//check occupation number
+	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
+	
+	if(retval==TS_FAIL){
+		vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
+        return TS_FAIL;
+	} 
+
+
+	//if all the tests are successful, then energy for vtx and neighbours is calculated
+/* Energy ignored for now!
+	delta_energy=0;
+	for(i=0;i<vtx->bond_no;i++){
+		memcpy((void *)&backupbond[i],(void *)vtx->bond[i],sizeof(ts_bond));
+
+		vtx->bond[i]->bond_length=sqrt(vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2));
+		bond_energy(vtx->bond[i],poly);
+		delta_energy+= vtx->bond[i]->energy - backupbond[i].energy;
+	}
+
+	if(vtx==poly->vlist->vtx[0]){
+		delta_energy+=
+			(pow(sqrt(vtx_distance_sq(vtx, poly->grafted_vtx)-1),2)-
+			pow(sqrt(vtx_distance_sq(&backupvtx, poly->grafted_vtx)-1),2)) *poly->k;
+		
+	}
+
+
+	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
+	vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
+	for(i=0;i<vtx->bond_no;i++){
+	vtx->bond[i]=memcpy((void *)vtx->bond[i],(void *)&backupbond[i],sizeof(ts_bond));
+	}
+
+    return TS_FAIL; 
+	}
+	}
+*/
+		
+//	oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
+	if(vtx->cell!=vesicle->clist->cell[cellidx]){
+		retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
+//		if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
+		if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);	
+	}
+//	if(oldcellidx);
+    //END MONTE CARLOOOOOOO
+    return TS_SUCCESS;
+}
+
+
+
+
+ts_bool single_filament_vertex_move(ts_vesicle *vesicle,ts_poly *poly,ts_vertex *vtx,ts_double *rn){
+	ts_uint i;
+	ts_bool retval; 
+	ts_uint cellidx; 
+	ts_double delta_energy;
+	ts_double costheta,sintheta,phi,r;
+	ts_double dist[2];
+	//This will hold all the information of vtx and its neighbours
+	ts_vertex backupvtx,backupneigh[2];
+	ts_bond backupbond[2];
+
+	//backup vertex:		
+	memcpy((void *)&backupvtx,(void *)vtx,sizeof(ts_vertex));
+
+	//random move in a sphere with radius stepsize:
+	r=vesicle->stepsize*rn[0];
+	phi=rn[1]*2*M_PI;
+	costheta=2*rn[2]-1;
+	sintheta=sqrt(1-pow(costheta,2));
+	vtx->x=vtx->x+r*sintheta*cos(phi);
+	vtx->y=vtx->y+r*sintheta*sin(phi);
+	vtx->z=vtx->z+r*costheta;
+
+
+	//distance with neighbours check
+	for(i=0;i<vtx->bond_no;i++){
+		dist[i]=vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2);
+		if(dist[i]<1.0 || dist[i]>vesicle->dmax) {
+			vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
+			return TS_FAIL;
+		}
+	}
+
+// TODO: Maybe faster if checks only nucleus-neighboring cells
+// Nucleus penetration check:
+	if (vtx->x*vtx->x + vtx->y*vtx->y + vtx->z*vtx->z < vesicle->R_nucleus){
+		vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
+		return TS_FAIL;
+	}
+
+
+	//self avoidance check with distant vertices
+	cellidx=vertex_self_avoidance(vesicle, vtx);
+	//check occupation number
+	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
+	if(retval==TS_FAIL){
+		vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
+        return TS_FAIL;
+	} 
+
+	//backup bonds
+	for(i=0;i<vtx->bond_no;i++){
+		memcpy(&backupbond[i],vtx->bond[i], sizeof(ts_bond));
+		vtx->bond[i]->bond_length=sqrt(dist[i]);
+		bond_vector(vtx->bond[i]);
+	}
+
+	//backup neighboring vertices:
+	for(i=0;i<vtx->neigh_no;i++){
+		memcpy(&backupneigh[i],vtx->neigh[i], sizeof(ts_vertex));
+	}
+	
+	//if all the tests are successful, then energy for vtx and neighbours is calculated
+	delta_energy=0;
+	
+	if(vtx->bond_no == 2){
+		vtx->energy = -(vtx->bond[0]->x*vtx->bond[1]->x + vtx->bond[0]->y*vtx->bond[1]->y + vtx->bond[0]->z*vtx->bond[1]->z)/vtx->bond[0]->bond_length/vtx->bond[1]->bond_length;
+		delta_energy += vtx->energy - backupvtx.energy;
+	}
+
+	for(i=0;i<vtx->neigh_no;i++){
+		if(vtx->neigh[i]->bond_no == 2){
+			vtx->neigh[i]->energy = -(vtx->neigh[i]->bond[0]->x*vtx->neigh[i]->bond[1]->x + vtx->neigh[i]->bond[0]->y*vtx->neigh[i]->bond[1]->y + vtx->neigh[i]->bond[0]->z*vtx->neigh[i]->bond[1]->z)/vtx->neigh[i]->bond[0]->bond_length/vtx->neigh[i]->bond[1]->bond_length;
+			delta_energy += vtx->neigh[i]->energy - backupneigh[i].energy;
+		}
+	}
+
+	// poly->k is filament persistence length (in units l_min)
+	delta_energy *= poly->k;
+
+	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
+	vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
+	for(i=0;i<vtx->neigh_no;i++){
+		memcpy(vtx->neigh[i],&backupneigh[i],sizeof(ts_vertex));
+	}
+	for(i=0;i<vtx->bond_no;i++){
+		vtx->bond[i]=memcpy((void *)vtx->bond[i],(void *)&backupbond[i],sizeof(ts_bond));
+	}
+
+    return TS_FAIL; 
+	}
+	}
+	
+	
+//	oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
+	if(vtx->cell!=vesicle->clist->cell[cellidx]){
+		retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
+//		if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
+		if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);	
+	}
+//	if(oldcellidx);
+    //END MONTE CARLOOOOOOO
+    return TS_SUCCESS;
+}

--
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