From aad5008716b9f53c40233a8d891bea82d1b3e5f3 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@fe.uni-lj.si>
Date: Wed, 18 May 2016 13:58:50 +0000
Subject: [PATCH] Improved tsmeasure. Found a nasty bug in trisurf regarding snapshot accuracy. Fixed it.
---
src/bondflip.c | 133 ++++++++++++++++++++++++++++++++++++++++++--
1 files changed, 126 insertions(+), 7 deletions(-)
diff --git a/src/bondflip.c b/src/bondflip.c
index 23afbc9..858dc74 100644
--- a/src/bondflip.c
+++ b/src/bondflip.c
@@ -1,3 +1,4 @@
+/* vim: set ts=4 sts=4 sw=4 noet : */
#include<stdlib.h>
#include<math.h>
#include "general.h"
@@ -12,6 +13,7 @@
//#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:
@@ -30,10 +32,14 @@
ts_vertex *k=bond->vtx2;
ts_uint nei,neip,neim;
ts_uint i,j;
- ts_double oldenergy, delta_energy, dvol=0.0;
+ ts_double oldenergy, delta_energy, dvol=0.0, darea=0.0;
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 +170,11 @@
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>0){dvol = -lm->volume - lp->volume;}
+ if(vesicle->tape->constareaswitch==2){darea=-lm->area-lp->area;}
+/* 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);
@@ -178,16 +188,109 @@
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>0){
dvol = dvol + lm->volume + lp->volume;
- delta_energy-= vesicle->pressure*dvol;
+ if(vesicle->pswitch==1) delta_energy-= vesicle->pressure*dvol;
}
+ if(vesicle->tape->constareaswitch==2){
+ darea=darea+lm->area+lp->area;
+/*check whether the dvol is gt than epsvol */
+ if(fabs(vesicle->area+darea-A0)>epsarea){
+ //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;
+
+ }
+ }
+
+
+
+
+ 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){
+/* 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())
@@ -199,6 +302,9 @@
//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 );
@@ -222,14 +328,25 @@
}
free(bck_bond);
+
// fprintf(stderr,"Restoration complete!!!\n");
+// vesicle_volume(vesicle);
+// fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume);
return TS_FAIL;
}
}
/* IF BONDFLIP ACCEPTED, THEN RETURN SUCCESS! */
- // fprintf(stderr,"SUCCESS!!!\n");
+// 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);
+ }
+ if(vesicle->tape->constareaswitch==2){
+ vesicle->area+=darea;
+ }
// delete all backups
for(i=0;i<4;i++){
free(bck_vtx[i]->neigh);
@@ -245,6 +362,8 @@
}
free(bck_bond);
+// vesicle_volume(vesicle);
+// fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);
return TS_SUCCESS;
}
--
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