From 719c9febac2eaff9483fda487b57684afbb59bb2 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Wed, 05 Mar 2014 16:47:50 +0000
Subject: [PATCH] dont know

---
 src/vertexmove.c |  124 ++++++++++++++++++++++++++++++++++++++++
 1 files changed, 122 insertions(+), 2 deletions(-)

diff --git a/src/vertexmove.c b/src/vertexmove.c
index 7047450..2a26bbe 100644
--- a/src/vertexmove.c
+++ b/src/vertexmove.c
@@ -13,8 +13,7 @@
 #include "vertexmove.h"
 #include <string.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_bool retval; 
@@ -58,6 +57,16 @@
 		return TS_FAIL;
 		}
     }
+
+// 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;
+		}
+	}
+
     //self avoidance check with distant vertices
      cellidx=vertex_self_avoidance(vesicle, vtx);
     //check occupation number
@@ -88,6 +97,13 @@
         energy_vertex(vtx->neigh->vtx[i]);
         delta_energy+=vtx->neigh->vtx[i]->xk*(vtx->neigh->vtx[i]->energy-oenergy);
     }
+/* 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){
@@ -126,3 +142,107 @@
     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;
+}

--
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