From 1121faa13a2038facad22073f0fc610903d98691 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo@CAE-linux.(none)>
Date: Fri, 05 Sep 2014 20:18:05 +0000
Subject: [PATCH] First variant of constant volume constrant (a new one proposed by Miha after reading his article). It seems to work, however there are still some things to be done, such as Miha's derivation of the epsvol (0.003% is used at the moment) and solving the problem of additional global variables.
---
src/timestep.c | 2 +
src/bondflip.c | 37 +++++++++++++++++-
src/general.h | 3 +
src/vertexmove.c | 23 ++++++++++-
4 files changed, 60 insertions(+), 5 deletions(-)
diff --git a/src/bondflip.c b/src/bondflip.c
index 3a31a28..4c8b50c 100644
--- a/src/bondflip.c
+++ b/src/bondflip.c
@@ -169,7 +169,7 @@
oldenergy+=it->xk* it->energy;
//Neigbours of k, it, km, kp don't change its energy.
- if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch==1){dvol = -lm->volume - lp->volume;}
+ if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch>0){dvol = -lm->volume - lp->volume;}
/* vesicle_volume(vesicle);
fprintf(stderr,"Volume in the beginning=%1.16e\n", vesicle->volume);
@@ -188,11 +188,41 @@
//Neigbours of k, it, km, kp don't change its energy.
delta_energy-=oldenergy;
- if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch==1){
+ if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch>0){
dvol = dvol + lm->volume + lp->volume;
if(vesicle->pswitch==1) delta_energy-= vesicle->pressure*dvol;
}
+ if(vesicle->tape->constvolswitch == 2){
+ /*check whether the dvol is gt than epsvol */
+ if(fabs(vesicle->volume+dvol-V0)>epsvol){
+ //restore old state.
+ /* 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;
+
+ }
+
+ } else
if(vesicle->tape->constvolswitch == 1){
retval=constvolume(vesicle, it, -dvol, &delta_energy_cv, &constvol_vtx_moved,&constvol_vtx_backup);
if(retval==TS_FAIL){
@@ -275,6 +305,9 @@
/* IF BONDFLIP ACCEPTED, THEN RETURN SUCCESS! */
// fprintf(stderr,"SUCCESS!!!\n");
+ if(vesicle->tape->constvolswitch == 2){
+ vesicle->volume+=dvol;
+ } else
if(vesicle->tape->constvolswitch == 1){
constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
}
diff --git a/src/general.h b/src/general.h
index 3238245..c768c0f 100644
--- a/src/general.h
+++ b/src/general.h
@@ -313,7 +313,8 @@
/* GLOBAL VARIABLES */
int quiet;
-
+ts_double V0;
+ts_double epsvol;
/* FUNCTIONS */
diff --git a/src/timestep.c b/src/timestep.c
index f2fb478..26f42ce 100644
--- a/src/timestep.c
+++ b/src/timestep.c
@@ -45,6 +45,8 @@
centermass(vesicle);
cell_occupation(vesicle);
vesicle_volume(vesicle); //needed for constant volume at this moment
+ V0=vesicle->volume;
+ epsvol=V0*0.003e-2; //TODO! Follow Miha's derivation for exact formula;
if(start_iteration<inititer) ts_fprintf(stdout, "Starting simulation (first %d x %d MC sweeps will not be recorded on disk)\n", inititer, mcsweeps);
for(i=start_iteration;i<inititer+iterations;i++){
vmsr=0.0;
diff --git a/src/vertexmove.c b/src/vertexmove.c
index af578e2..28a8880 100644
--- a/src/vertexmove.c
+++ b/src/vertexmove.c
@@ -92,7 +92,7 @@
memcpy((void *)&backupvtx[i+1],(void *)vtx->neigh[i],sizeof(ts_vertex));
}
- if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch==1){
+ if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch>0){
for(i=0;i<vtx->tristar_no;i++) dvol-=vtx->tristar[i]->volume;
};
@@ -113,11 +113,27 @@
delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
}
- if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch == 1){
+ if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch >0){
for(i=0;i<vtx->tristar_no;i++) dvol+=vtx->tristar[i]->volume;
if(vesicle->pswitch==1) delta_energy-=vesicle->pressure*dvol;
};
+
+ if(vesicle->tape->constvolswitch==2){
+ /*check whether the dvol is gt than epsvol */
+ //fprintf(stderr,"DVOL=%1.16e\n",dvol);
+ if(fabs(vesicle->volume+dvol-V0)>epsvol){
+ //restore old state.
+ 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));
+ }
+ for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
+ //fprintf(stderr,"fajlam!\n");
+ return TS_FAIL;
+ }
+
+ } else
// vesicle_volume(vesicle);
// fprintf(stderr,"Volume before=%1.16e\n", vesicle->volume);
if(vesicle->tape->constvolswitch == 1){
@@ -189,6 +205,9 @@
}
+ if(vesicle->tape->constvolswitch == 2){
+ vesicle->volume+=dvol;
+ } else
if(vesicle->tape->constvolswitch == 1){
constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
}
--
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