From 414b8ab65b13c32594178ba3d09b16d34f14bb19 Mon Sep 17 00:00:00 2001
From: mihaf <miha.fosnaric@gmail.com>
Date: Fri, 07 Mar 2014 15:15:08 +0000
Subject: [PATCH] finished constant volume. Problems still exists.
---
src/bondflip.c | 23 ++++++++++++++---------
1 files changed, 14 insertions(+), 9 deletions(-)
diff --git a/src/bondflip.c b/src/bondflip.c
index da2c664..4935901 100644
--- a/src/bondflip.c
+++ b/src/bondflip.c
@@ -29,7 +29,7 @@
ts_vertex *k=bond->vtx2;
ts_uint nei,neip,neim;
ts_uint i,j;
- ts_double oldenergy, delta_energy;
+ ts_double oldenergy, delta_energy, dvol=0.0;
ts_triangle *lm=NULL,*lp=NULL, *lp1=NULL, *lm2=NULL;
ts_vertex *kp,*km;
@@ -113,19 +113,19 @@
}
if(lm2==NULL || lp1==NULL) fatal("ts_flip_bond: Cannot find triangles lm2 and lp1!",999);
- // fprintf(stderr,"I WAS HERE! Before bondflip!\n");
- // fprintf(stderr,"%e, %e, %e\n", lm->xnorm, lm->ynorm, lm->znorm);
- ts_flip_bond(k,it,km,kp, bond,lm, lp, lm2, lp1);
-// fprintf(stderr,"I WAS HERE! Bondflip successful!\n");
-
+/* Save old energy */
oldenergy=0;
oldenergy+=k->xk* k->energy;
oldenergy+=kp->xk* kp->energy;
oldenergy+=km->xk* km->energy;
oldenergy+=it->xk* it->energy;
- //Neigbours don't change its energy.
+ //Neigbours of k, it, km, kp don't change its energy.
+ if(vesicle->pswitch == 1){dvol = -lm->volume - lp->volume;}
+
+/* fix data structure for flipped bond */
+ ts_flip_bond(k,it,km,kp, bond,lm, lp, lm2, lp1);
/* Calculating the new energy */
@@ -134,9 +134,14 @@
delta_energy+=kp->xk* kp->energy;
delta_energy+=km->xk* km->energy;
delta_energy+=it->xk* it->energy;
- //Neigbours don't change its energy.
+ //Neigbours of k, it, km, kp don't change its energy.
+
delta_energy-=oldenergy;
- // fprintf(stderr,"I WAS HERE! Got energy!\n");
+ if(vesicle->pswitch == 1){
+ dvol = dvol + lm->volume + lp->volume;
+ delta_energy-= vesicle->pressure*dvol;
+ }
+
/* MONTE CARLO */
if(delta_energy>=0){
#ifdef TS_DOUBLE_DOUBLE
--
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