From 958e0e46e248cc7fd408fc2c4f7eb119ed93b1e5 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@fe.uni-lj.si>
Date: Mon, 28 Apr 2014 13:40:04 +0000
Subject: [PATCH] Only reaction on successful acceptance of MC step needs to be programmed.
---
src/vertexmove.c | 32 +++++++++++++++++++++++++++-----
1 files changed, 27 insertions(+), 5 deletions(-)
diff --git a/src/vertexmove.c b/src/vertexmove.c
index 7b099e4..a27a776 100644
--- a/src/vertexmove.c
+++ b/src/vertexmove.c
@@ -13,6 +13,7 @@
#include<stdio.h>
#include "vertexmove.h"
#include <string.h>
+#include "constvol.h"
ts_bool single_verticle_timestep(ts_vesicle *vesicle,ts_vertex *vtx,ts_double *rn){
ts_uint i;
@@ -22,7 +23,7 @@
ts_double delta_energy,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];
+ ts_vertex backupvtx[20], *constvol_vtx_moved=NULL, *constvol_vtx_backup=NULL;
memcpy((void *)&backupvtx[0],(void *)vtx,sizeof(ts_vertex));
//Some stupid tests for debugging cell occupation!
@@ -91,11 +92,23 @@
memcpy((void *)&backupvtx[i+1],(void *)vtx->neigh[i],sizeof(ts_vertex));
}
- if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch == 1){
+ if(vesicle->pswitch == 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;
+ }
+ }
+
//update the normals of triangles that share bead i.
for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
oenergy=vtx->energy;
@@ -108,10 +121,11 @@
delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
}
- if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch == 1){
+ if(vesicle->pswitch == 1){
for(i=0;i<vtx->tristar_no;i++) dvol+=vtx->tristar[i]->volume;
- if(vesicle->pswitch == 1) delta_energy-=vesicle->pressure*dvol;
+ delta_energy-=vesicle->pressure*dvol;
};
+
/* No poly-bond energy for now!
if(vtx->grafted_poly!=NULL){
@@ -142,10 +156,14 @@
//update the normals of triangles that share bead i.
for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
+ if(vesicle->tape->constvolswitch == 1){
+ constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
+ }
+
return TS_FAIL;
}
}
-
+ //accepted
// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
if(vtx->cell!=vesicle->clist->cell[cellidx]){
retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
@@ -153,6 +171,10 @@
if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx[0].cell,vtx);
}
+
+ if(vesicle->tape->constvolswitch == 1){
+ constvolumeaccept(constvol_vtx_moved,constvol_vtx_backup);
+ }
// if(oldcellidx);
//END MONTE CARLOOOOOOO
return TS_SUCCESS;
--
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