From 142a67fe82b830e5c7816914afa62445959c87ca Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@fe.uni-lj.si>
Date: Tue, 05 Nov 2013 14:04:21 +0000
Subject: [PATCH] changes in bondflip call. No need to bondflip all the bonds, but only as many bonds as there are vertices. Also, rnvec seems to be not needed for bondflip, so it is commented out
---
src/vertexmove.c | 51 +++++++++++++++++++++++++++++++++++++++++++--------
1 files changed, 43 insertions(+), 8 deletions(-)
diff --git a/src/vertexmove.c b/src/vertexmove.c
index b98835c..a79b2f0 100644
--- a/src/vertexmove.c
+++ b/src/vertexmove.c
@@ -20,14 +20,37 @@
ts_bool retval;
ts_uint cellidx;
ts_double delta_energy,oenergy;
+ ts_double costheta,sintheta,phi,r;
//This will hold all the information of vtx and its neighbours
ts_vertex backupvtx[20];
memcpy((void *)&backupvtx[0],(void *)vtx,sizeof(ts_vertex));
+
+ //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);
- //check we if some length to neighbours are too much
+// 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) {
@@ -38,7 +61,8 @@
//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,&backupvtx[0],vtx);
+ 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;
@@ -50,11 +74,14 @@
memcpy((void *)&backupvtx[i+1],(void *)vtx->neigh[i],sizeof(ts_vertex));
}
+
+
delta_energy=0;
//update the normals of triangles that share bead i.
for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
+ oenergy=vtx->energy;
energy_vertex(vtx);
- delta_energy=vtx->xk*(vtx->energy - (&backupvtx[0])->energy);
+ delta_energy=vtx->xk*(vtx->energy - oenergy);
//the same is done for neighbouring vertices
for(i=0;i<vtx->neigh_no;i++){
oenergy=vtx->neigh[i]->energy;
@@ -77,9 +104,8 @@
//not accepted, reverting changes
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));
+ vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
}
-// fprintf(stderr,"Reverted\n");
//update the normals of triangles that share bead i.
for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
@@ -87,6 +113,15 @@
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[0].cell,vtx);
+
+ }
+// if(oldcellidx);
//END MONTE CARLOOOOOOO
return TS_SUCCESS;
}
--
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