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 +++++++++-----
src/tape | 4
src/bondflip.c | 59 +++++++++++++++++--
src/constvol.h | 4
src/vertexmove.c | 38 +++++++-----
5 files changed, 106 insertions(+), 43 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;
}
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;
}
diff --git a/src/constvol.h b/src/constvol.h
index 605daa1..5d1eb71 100644
--- a/src/constvol.h
+++ b/src/constvol.h
@@ -1,8 +1,8 @@
#ifndef _H_CONSTVOL
#define _H_CONSTVOL
-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_bool constvolConstraintCheck(ts_vesicle *vesicle, ts_vertex *vtx);
ts_bool constvolumerestore(ts_vertex *vtx_moved, ts_vertex *vtx_backup);
-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);
#endif
diff --git a/src/tape b/src/tape
index 372458d..935bf18 100644
--- a/src/tape
+++ b/src/tape
@@ -49,11 +49,11 @@
####### Program Control ############
#how many MC sweeps between subsequent records of states to disk
-mcsweeps=2500
+mcsweeps=250
#how many initial mcsweeps*inititer MC sweeps before recording to disk?
inititer=0
#how many records do you want on the disk iteration are there in a run?
-iterations=15000
+iterations=100
###### Spherical harmonics ###########
diff --git a/src/vertexmove.c b/src/vertexmove.c
index a27a776..83b28cd 100644
--- a/src/vertexmove.c
+++ b/src/vertexmove.c
@@ -20,7 +20,7 @@
ts_double dist;
ts_bool retval;
ts_uint cellidx;
- ts_double delta_energy,oenergy,dvol=0.0;
+ ts_double delta_energy, delta_energy_cv,oenergy,dvol=0.0;
ts_double costheta,sintheta,phi,r;
//This will hold all the information of vtx and its neighbours
ts_vertex backupvtx[20], *constvol_vtx_moved=NULL, *constvol_vtx_backup=NULL;
@@ -92,22 +92,14 @@
memcpy((void *)&backupvtx[i+1],(void *)vtx->neigh[i],sizeof(ts_vertex));
}
- if(vesicle->pswitch == 1){
+ if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch==1){
for(i=0;i<vtx->tristar_no;i++) dvol-=vtx->tristar[i]->volume;
};
delta_energy=0;
- if(vesicle->tape->constvolswitch == 1){
- retval=constvolume(vesicle, vtx, dvol, &delta_energy, constvol_vtx_moved,constvol_vtx_backup);
- if(retval==TS_FAIL){ // if we couldn't move the vertex to assure constant volume
- 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));
- }
- return TS_FAIL;
- }
- }
+
+// fprintf(stderr,"Success for now.\n");
//update the normals of triangles that share bead i.
for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
@@ -121,12 +113,23 @@
delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
}
- if(vesicle->pswitch == 1){
+ if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch == 1){
for(i=0;i<vtx->tristar_no;i++) dvol+=vtx->tristar[i]->volume;
- delta_energy-=vesicle->pressure*dvol;
+ if(vesicle->pswitch==1) delta_energy-=vesicle->pressure*dvol;
};
-
+ if(vesicle->tape->constvolswitch == 1){
+ retval=constvolume(vesicle, vtx, -dvol, &delta_energy_cv, &constvol_vtx_moved,&constvol_vtx_backup);
+ if(retval==TS_FAIL){ // if we couldn't move the vertex to assure constant volume
+ 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]);
+ return TS_FAIL;
+ }
+ delta_energy+=delta_energy_cv;
+ }
/* No poly-bond energy for now!
if(vtx->grafted_poly!=NULL){
delta_energy+=
@@ -148,6 +151,7 @@
#endif
{
//not accepted, reverting changes
+ // fprintf(stderr,"MC failed\n");
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));
@@ -159,11 +163,11 @@
if(vesicle->tape->constvolswitch == 1){
constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
}
-
return TS_FAIL;
}
}
//accepted
+ // fprintf(stderr,"MC accepted\n");
// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
if(vtx->cell!=vesicle->clist->cell[cellidx]){
retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
@@ -173,7 +177,7 @@
}
if(vesicle->tape->constvolswitch == 1){
- constvolumeaccept(constvol_vtx_moved,constvol_vtx_backup);
+ constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
}
// if(oldcellidx);
//END MONTE CARLOOOOOOO
--
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