From fbcbdf4093644e43688d9a44d6553d7153d8a2eb Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@fe.uni-lj.si>
Date: Tue, 29 Apr 2014 11:06:35 +0000
Subject: [PATCH] Constant volume in bondflip need lots of debugging
---
src/constvol.c | 44 ++++++++++++++++++++++++++++----------------
1 files changed, 28 insertions(+), 16 deletions(-)
diff --git a/src/constvol.c b/src/constvol.c
index da07add..7a7669a 100644
--- a/src/constvol.c
+++ b/src/constvol.c
@@ -9,15 +9,15 @@
#include "vertex.h"
#include "cell.h"
-ts_bool constvolume(ts_vesicle *vesicle, ts_vertex *vtx_avoid, ts_double Vol, ts_double *retEnergy, ts_vertex *vtx_moved, ts_vertex *vtx_backup){
-
+ts_bool constvolume(ts_vesicle *vesicle, ts_vertex *vtx_avoid, ts_double Vol, ts_double *retEnergy, ts_vertex **vtx_moved_retval, ts_vertex **vtx_backup){
+ ts_vertex *vtx_moved;
ts_uint vtxind,i,j;
ts_uint Ntries=20;
ts_vertex *backupvtx;
ts_double Rv, dh, dvol, voldiff, oenergy,delta_energy;
backupvtx=(ts_vertex *)calloc(sizeof(ts_vertex),10);
-
+ ts_double l0 = (1.0 + sqrt(vesicle->dmax))/2.0; //make this a global constant if necessary
for(i=0;i<Ntries;i++){
vtxind=rand() % vesicle->vlist->n;
vtx_moved=vesicle->vlist->vtx[vtxind];
@@ -26,21 +26,24 @@
for(j=0;j<vtx_moved->neigh_no;j++){
if(vtx_moved->neigh[j]==vtx_avoid) continue;
}
-
+
memcpy((void *)&backupvtx[0],(void *)vtx_moved,sizeof(ts_vertex));
//move vertex in specified direction. first try, test move!
Rv=sqrt(pow(vtx_moved->x,2)+pow(vtx_moved->y,2)+pow(vtx_moved->z,2));
- dh=2*Rv*vesicle->dmax/sqrt(3);
- vtx_moved->x=vtx_moved->x*(1-dh/Rv);
- vtx_moved->y=vtx_moved->y*(1-dh/Rv);
- vtx_moved->z=vtx_moved->z*(1-dh/Rv);
+ dh=2.0*Vol/(sqrt(3.0)*l0*l0);
+// fprintf(stderr,"Prej (x,y,z)=(%e,%e,%e).\n",vtx_moved->x,vtx_moved->y,vtx_moved->z);
+ vtx_moved->x=vtx_moved->x*(1.0-dh/Rv);
+ vtx_moved->y=vtx_moved->y*(1.0-dh/Rv);
+ vtx_moved->z=vtx_moved->z*(1.0-dh/Rv);
+// fprintf(stderr,"Potem (x,y,z)=(%e,%e,%e). Vol=%e\n",vtx_moved->x,vtx_moved->y,vtx_moved->z,Vol);
//check for constraints
if(constvolConstraintCheck(vesicle, vtx_moved)==TS_FAIL){
vtx_moved=memcpy((void *)vtx_moved,(void *)&backupvtx[0],sizeof(ts_vertex));
continue;
}
+// fprintf(stderr,"Sprejet.\n");
// All checks OK!
@@ -69,7 +72,8 @@
delta_energy+=vtx_moved->neigh[i]->xk*(vtx_moved->neigh[i]->energy-oenergy);
}
*retEnergy=delta_energy;
- vtx_backup=backupvtx;
+ *vtx_backup=backupvtx;
+ *vtx_moved_retval=vtx_moved;
return TS_SUCCESS;
}
//do it again ;)
@@ -100,7 +104,8 @@
delta_energy+=vtx_moved->neigh[i]->xk*(vtx_moved->neigh[i]->energy-oenergy);
}
*retEnergy=delta_energy;
- vtx_backup=backupvtx;
+ *vtx_backup=backupvtx;
+ *vtx_moved_retval=vtx_moved;
return TS_SUCCESS;
}
@@ -145,16 +150,23 @@
ts_bool constvolumerestore(ts_vertex *vtx_moved,ts_vertex *vtx_backup){
ts_uint j;
- for(j=0;j<vtx_moved->neigh_no;j++){
+ memcpy((void *)vtx_moved,(void *)&vtx_backup[0],sizeof(ts_vertex));
+ for(j=0;j<vtx_moved->neigh_no;j++){
memcpy((void *)vtx_moved->neigh[j],(void *)&vtx_backup[j+1],sizeof(ts_vertex));
- }
- vtx_moved=memcpy((void *)vtx_moved,(void *)&vtx_backup[0],sizeof(ts_vertex));
-
+ }
+ free(vtx_backup);
return TS_SUCCESS;
}
-ts_bool constvolumeaccept(ts_vertex *vtx_moved, ts_vertex *vtx_backup){
-
+ts_bool constvolumeaccept(ts_vesicle *vesicle,ts_vertex *vtx_moved, ts_vertex *vtx_backup){
+ ts_bool retval;
+ ts_uint cellidx=vertex_self_avoidance(vesicle, vtx_moved);
+ if(vtx_moved->cell!=vesicle->clist->cell[cellidx]){
+ retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx_moved);
+ if(retval==TS_SUCCESS) cell_remove_vertex(vtx_backup[0].cell,vtx_moved);
+
+ }
+ free(vtx_backup);
return TS_SUCCESS;
}
--
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