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/bondflip.c | 59 +++++++++++++++++++++++++++++++++++++++++++++++++++++------
1 files changed, 53 insertions(+), 6 deletions(-)
diff --git a/src/bondflip.c b/src/bondflip.c
index 23afbc9..31836e8 100644
--- a/src/bondflip.c
+++ b/src/bondflip.c
@@ -12,6 +12,7 @@
//#include "io.h"
#include<stdio.h>
#include<string.h>
+#include "constvol.h"
ts_bool single_bondflip_timestep(ts_vesicle *vesicle, ts_bond *bond, ts_double *rn){
/*c Vertex and triangle (lm and lp) indexing for bond flip:
@@ -34,6 +35,10 @@
ts_triangle *lm=NULL,*lp=NULL, *lp1=NULL, *lm2=NULL;
ts_vertex *kp,*km;
+
+ ts_double delta_energy_cv;
+ ts_vertex *constvol_vtx_moved, *constvol_vtx_backup;
+ ts_bool retval;
if(it->neigh_no< 3) return TS_FAIL;
if(k->neigh_no< 3) return TS_FAIL;
@@ -164,7 +169,7 @@
oldenergy+=it->xk* it->energy;
//Neigbours of k, it, km, kp don't change its energy.
- if(vesicle->pswitch == 1){dvol = -lm->volume - lp->volume;}
+ if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch==1){dvol = -lm->volume - lp->volume;}
/* fix data structure for flipped bond */
ts_flip_bond(k,it,km,kp, bond,lm, lp, lm2, lp1);
@@ -178,16 +183,51 @@
delta_energy+=it->xk* it->energy;
//Neigbours of k, it, km, kp don't change its energy.
- delta_energy-=oldenergy;
- if(vesicle->pswitch == 1){
+ delta_energy-=oldenergy;
+ if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch==1){
dvol = dvol + lm->volume + lp->volume;
- delta_energy-= vesicle->pressure*dvol;
+ if(vesicle->pswitch==1) delta_energy-= vesicle->pressure*dvol;
}
+
+ retval=TS_SUCCESS;
+ if(vesicle->tape->constvolswitch == 1){
+ retval=constvolume(vesicle, it, -dvol, &delta_energy_cv, &constvol_vtx_moved,&constvol_vtx_backup);
+ if(retval==TS_FAIL){
+/* restoration procedure copied from few lines below */
+ for(i=0;i<4;i++){
+// fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
+ free(orig_vtx[i]->neigh);
+ free(orig_vtx[i]->tristar);
+ free(orig_vtx[i]->bond);
+ free(orig_tria[i]->neigh);
+ memcpy((void *)orig_vtx[i],(void *)bck_vtx[i],sizeof(ts_vertex));
+ memcpy((void *)orig_tria[i],(void *)bck_tria[i],sizeof(ts_triangle));
+// fprintf(stderr,"Restored vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
+ /* level 2 pointers are redirected*/
+ }
+ memcpy(bond,bck_bond,sizeof(ts_bond));
+
+ for(i=0;i<4;i++){
+ free(bck_vtx[i]);
+ free(bck_tria[i]);
+/* fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d =",i, orig_vtx[i]->neigh_no );
+ for(j=0;j<orig_vtx[i]->neigh_no;j++) fprintf(stderr," %d", orig_vtx[i]->neigh[j]->idx);
+ fprintf(stderr,"\n"); */
+ }
+
+ free(bck_bond);
+ return TS_FAIL;
+
+ }
+
+ delta_energy+=delta_energy_cv;
+ }
+
/* MONTE CARLO */
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())
@@ -222,13 +262,17 @@
}
free(bck_bond);
+
+ if(vesicle->tape->constvolswitch == 1){
+ constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
+ }
// fprintf(stderr,"Restoration complete!!!\n");
return TS_FAIL;
}
}
/* IF BONDFLIP ACCEPTED, THEN RETURN SUCCESS! */
- // fprintf(stderr,"SUCCESS!!!\n");
+// fprintf(stderr,"SUCCESS!!!\n");
// delete all backups
for(i=0;i<4;i++){
@@ -244,6 +288,9 @@
*/
}
free(bck_bond);
+ if(vesicle->tape->constvolswitch == 1){
+ constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
+ }
return TS_SUCCESS;
}
--
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