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/constvol.c | 17 ++++++++---------
src/timestep.c | 10 ++++++++++
src/tape | 2 +-
src/frame.c | 7 +++++++
src/vertexmove.c | 2 +-
5 files changed, 27 insertions(+), 11 deletions(-)
diff --git a/src/constvol.c b/src/constvol.c
index be69edf..72e902a 100644
--- a/src/constvol.c
+++ b/src/constvol.c
@@ -43,9 +43,6 @@
}
// All checks OK!
- for(j=0;j<vtx_moved->neigh_no;j++){
- memcpy((void *)&backupvtx[j+1],(void *)vtx_moved->neigh[j],sizeof(ts_vertex));
- }
dvol=0.0;
for(j=0;j<vtx_moved->tristar_no;j++){
dvol-=vtx_moved->tristar[j]->volume;
@@ -86,9 +83,6 @@
vtx_moved->z=vtx_moved->z*(1-dh/Rv);
//check for constraints
if(constvolConstraintCheck(vesicle, vtx_moved)==TS_FAIL){
- for(j=0;j<vtx_moved->neigh_no;j++){
- memcpy((void *)vtx_moved->neigh[j],(void *)&backupvtx[j+1],sizeof(ts_vertex));
- }
vtx_moved=memcpy((void *)vtx_moved,(void *)&backupvtx[0],sizeof(ts_vertex));
//also, restore normals
for(j=0;j<vtx_moved->tristar_no;j++) triangle_normal_vector(vtx_moved->tristar[j]);
@@ -104,6 +98,10 @@
if(fabs(voldiff)/vesicle->volume < vesicle->tape->constvolprecision){
//calculate energy, return change in energy...
// fprintf(stderr, "Constvol success! %e\n",voldiff);
+ for(j=0;j<vtx_moved->neigh_no;j++){
+ memcpy((void *)&backupvtx[j+1],(void *)vtx_moved->neigh[j],sizeof(ts_vertex));
+ }
+
oenergy=vtx_moved->energy;
energy_vertex(vtx_moved);
delta_energy=vtx_moved->xk*(vtx_moved->energy - oenergy);
@@ -159,10 +157,11 @@
ts_bool constvolumerestore(ts_vertex *vtx_moved,ts_vertex *vtx_backup){
ts_uint 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));
- }
for(j=0;j<vtx_moved->tristar_no;j++) triangle_normal_vector(vtx_moved->tristar[j]);
+ for(j=0;j<vtx_moved->neigh_no;j++){
+ // memcpy((void *)vtx_moved->neigh[j],(void *)&vtx_backup[j+1],sizeof(ts_vertex));
+ energy_vertex(vtx_moved->neigh[j]);
+ }
free(vtx_backup);
return TS_SUCCESS;
diff --git a/src/frame.c b/src/frame.c
index 237aa87..ec94292 100644
--- a/src/frame.c
+++ b/src/frame.c
@@ -3,6 +3,8 @@
#include "cell.h"
#include "frame.h"
+
+#include "triangle.h"
ts_bool centermass(ts_vesicle *vesicle){
ts_uint i,j, n=vesicle->vlist->n;
ts_vertex **vtx=vesicle->vlist->vtx;
@@ -44,6 +46,11 @@
vesicle->cm[1]=0.0;
vesicle->cm[2]=0.0;
+ for(i=0;i<vesicle->tlist->n;i++){
+ triangle_normal_vector(vesicle->tlist->tria[i]);
+ }
+
+
return TS_SUCCESS;
}
diff --git a/src/tape b/src/tape
index 62074d5..ba80a8d 100644
--- a/src/tape
+++ b/src/tape
@@ -17,7 +17,7 @@
pressure=0.0
#Constant volume constraint (0 disable constant volume, 1 enable)
-constvolswitch=1
+constvolswitch=0
constvolprecision=1e-14
diff --git a/src/timestep.c b/src/timestep.c
index 7fd321c..a57687a 100644
--- a/src/timestep.c
+++ b/src/timestep.c
@@ -32,11 +32,16 @@
for(i=start_iteration;i<inititer+iterations;i++){
vmsr=0.0;
bfsr=0.0;
+/* vesicle_volume(vesicle);
+ fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume); */
for(j=0;j<mcsweeps;j++){
single_timestep(vesicle, &vmsrt, &bfsrt);
vmsr+=vmsrt;
bfsr+=bfsrt;
}
+/*
+ vesicle_volume(vesicle);
+ fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume); */
vmsr/=(ts_double)mcsweeps;
bfsr/=(ts_double)mcsweeps;
centermass(vesicle);
@@ -87,6 +92,8 @@
}
ts_bool single_timestep(ts_vesicle *vesicle,ts_double *vmsr, ts_double *bfsr){
+// vesicle_volume(vesicle);
+// fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume);
ts_bool retval;
ts_double rnvec[3];
ts_uint i,j, b;
@@ -105,6 +112,7 @@
//find a bond and return a pointer to a bond...
//call single_bondflip_timestep...
retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec);
+ // b++; retval=TS_FAIL;
if(retval==TS_SUCCESS) bfsrcnt++;
}
@@ -131,6 +139,8 @@
// printf("Bondflip success rate in one sweep: %d/%d=%e\n", cnt,3*vesicle->blist->n,(double)cnt/(double)vesicle->blist->n/3.0);
*vmsr=(ts_double)vmsrcnt/(ts_double)vesicle->vlist->n;
*bfsr=(ts_double)bfsrcnt/(ts_double)vesicle->vlist->n/3.0;
+// vesicle_volume(vesicle);
+// fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume);
return TS_SUCCESS;
}
diff --git a/src/vertexmove.c b/src/vertexmove.c
index cecb73e..af578e2 100644
--- a/src/vertexmove.c
+++ b/src/vertexmove.c
@@ -150,7 +150,7 @@
//MONTE CARLOOOOOOOO
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())
--
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