From 1d5dff5a3576a028f691608ef9369844efdfe82b Mon Sep 17 00:00:00 2001
From: mihaf <miha.fosnaric@gmail.com>
Date: Fri, 29 Nov 2013 14:43:30 +0000
Subject: [PATCH] Structures for grafted polymers (Samo&Miha)
---
src/vertexmove.c | 86 +++++++++++++++++++++++++------------------
1 files changed, 50 insertions(+), 36 deletions(-)
diff --git a/src/vertexmove.c b/src/vertexmove.c
index b575346..a79b2f0 100644
--- a/src/vertexmove.c
+++ b/src/vertexmove.c
@@ -20,50 +20,68 @@
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=(ts_vertex **)calloc(vtx->neigh_no+1,sizeof(ts_vertex *));
- backupvtx[0]=(ts_vertex *)malloc(sizeof(ts_vertex));
- backupvtx[0]=(ts_vertex *)memcpy((void *)backupvtx[0],(void *)vtx,sizeof(ts_vertex));
+ 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) {
- vtx=memcpy((void *)vtx,(void *)backupvtx[0],sizeof(ts_vertex));
- free(backupvtx[0]);
- free(backupvtx);
-// fprintf(stderr,"Fail 1, dist=%f, vesicle->dmax=%f\n", 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
- 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));
- free(backupvtx[0]);
- free(backupvtx);
-// fprintf(stderr,"Fail 2\n");
+ 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++){
- backupvtx[i+1]=(ts_vertex *)malloc(sizeof(ts_vertex));
- backupvtx[i+1]=memcpy((void *)backupvtx[i+1],(void *)vtx->neigh[i],sizeof(ts_vertex));
+ 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]);
- //energy and curvature
+ 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;
@@ -84,31 +102,27 @@
#endif
{
//not accepted, reverting changes
- vtx=memcpy((void *)vtx,(void *)backupvtx[0],sizeof(ts_vertex));
- free(backupvtx[0]);
+ 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));
- free(backupvtx[i+1]);
+ vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
}
- free(backupvtx);
-// 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]);
+ for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
return TS_FAIL;
}
}
- //END MONTE CARLOOOOOOO
-
- //TODO: change cell occupation if necessary!
-// fprintf(stderr,"Success!!\n");
- free(backupvtx[0]);
- for(i=0;i<vtx->neigh_no;i++){
- free(backupvtx[i+1]);
+
+// 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);
+
}
- free(backupvtx);
-// fprintf(stderr,"Accepted\n");
+// if(oldcellidx);
+ //END MONTE CARLOOOOOOO
return TS_SUCCESS;
}
--
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