From 3de2893d882d2c407375146376fbf9bb54f33e8b Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@fe.uni-lj.si>
Date: Wed, 30 Apr 2014 13:44:12 +0000
Subject: [PATCH] Constant volume works. CAVEAT: in centermass I had to recalculate all normals of triangles again! This could influence behaviour of the system.
---
src/bondflip.c | 69 ++++++++++++++++++----------------
1 files changed, 36 insertions(+), 33 deletions(-)
diff --git a/src/bondflip.c b/src/bondflip.c
index 31836e8..3a31a28 100644
--- a/src/bondflip.c
+++ b/src/bondflip.c
@@ -170,6 +170,10 @@
//Neigbours of k, it, km, kp don't change its energy.
if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch==1){dvol = -lm->volume - lp->volume;}
+
+/* vesicle_volume(vesicle);
+ fprintf(stderr,"Volume in the beginning=%1.16e\n", vesicle->volume);
+*/
/* fix data structure for flipped bond */
ts_flip_bond(k,it,km,kp, bond,lm, lp, lm2, lp1);
@@ -189,38 +193,33 @@
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;
-
+ 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;
+ delta_energy+=delta_energy_cv;
}
@@ -239,6 +238,9 @@
//not accepted, reverting changes
//restore all backups
// fprintf(stderr,"Restoring!!!\n");
+ if(vesicle->tape->constvolswitch == 1){
+ constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
+ }
for(i=0;i<4;i++){
// fprintf(stderr,"Restoring vtx neigh[%d] with neighbours %d\n",i, orig_vtx[i]->neigh_no );
@@ -263,10 +265,9 @@
free(bck_bond);
- if(vesicle->tape->constvolswitch == 1){
- constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
- }
// fprintf(stderr,"Restoration complete!!!\n");
+// vesicle_volume(vesicle);
+// fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume);
return TS_FAIL;
}
@@ -274,6 +275,9 @@
/* IF BONDFLIP ACCEPTED, THEN RETURN SUCCESS! */
// fprintf(stderr,"SUCCESS!!!\n");
+ if(vesicle->tape->constvolswitch == 1){
+ constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
+ }
// delete all backups
for(i=0;i<4;i++){
free(bck_vtx[i]->neigh);
@@ -288,10 +292,9 @@
*/
}
free(bck_bond);
- if(vesicle->tape->constvolswitch == 1){
- constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
- }
+// vesicle_volume(vesicle);
+// fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);
return TS_SUCCESS;
}
--
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