From 032273a4cf21e1a43038b60b8744021930c97a5b Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@fe.uni-lj.si>
Date: Tue, 21 Jun 2016 13:29:35 +0000
Subject: [PATCH] Testing and fixes
---
src/bondflip.h | 2 +-
src/tape | 10 +++++-----
src/bondflip.c | 7 +++++--
src/energy.c | 2 +-
4 files changed, 12 insertions(+), 9 deletions(-)
diff --git a/src/bondflip.c b/src/bondflip.c
index 858dc74..66c40f7 100644
--- a/src/bondflip.c
+++ b/src/bondflip.c
@@ -168,6 +168,7 @@
oldenergy+=kp->xk* kp->energy;
oldenergy+=km->xk* km->energy;
oldenergy+=it->xk* it->energy;
+ oldenergy+=bond->energy; /* attraction with neighboring vertices, that have spontaneous curvature */
//Neigbours of k, it, km, kp don't change its energy.
if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch>0){dvol = -lm->volume - lp->volume;}
@@ -177,7 +178,7 @@
*/
/* fix data structure for flipped bond */
- ts_flip_bond(k,it,km,kp, bond,lm, lp, lm2, lp1);
+ ts_flip_bond(k,it,km,kp, bond,lm, lp, lm2, lp1, vesicle->tape->w);
/* Calculating the new energy */
@@ -186,6 +187,7 @@
delta_energy+=kp->xk* kp->energy;
delta_energy+=km->xk* km->energy;
delta_energy+=it->xk* it->energy;
+ delta_energy+=bond->energy; /* attraction with neighboring vertices, that have spontaneous curvature */
//Neigbours of k, it, km, kp don't change its energy.
delta_energy-=oldenergy;
@@ -369,7 +371,7 @@
ts_bool ts_flip_bond(ts_vertex *k,ts_vertex *it,ts_vertex *km, ts_vertex *kp,
-ts_bond *bond, ts_triangle *lm, ts_triangle *lp, ts_triangle *lm2, ts_triangle *lp1){
+ts_bond *bond, ts_triangle *lm, ts_triangle *lp, ts_triangle *lm2, ts_triangle *lp1, ts_double w_energy){
ts_uint i; //lmidx, lpidx;
if(k==NULL || it==NULL || km==NULL || kp==NULL){
@@ -435,6 +437,7 @@
energy_vertex(kp);
energy_vertex(km);
energy_vertex(it);
+ attraction_bond_energy(bond, w_energy);
// END modifications to data structure!
return TS_SUCCESS;
}
diff --git a/src/bondflip.h b/src/bondflip.h
index e3bb19d..a0e0f08 100644
--- a/src/bondflip.h
+++ b/src/bondflip.h
@@ -4,5 +4,5 @@
ts_bool single_bondflip_timestep(ts_vesicle *vesicle, ts_bond *bond, ts_double *rn);
-ts_bool ts_flip_bond(ts_vertex *k,ts_vertex *it,ts_vertex *km, ts_vertex *kp, ts_bond *bond, ts_triangle *lm, ts_triangle *lp, ts_triangle *lm2, ts_triangle *lp1);
+ts_bool ts_flip_bond(ts_vertex *k,ts_vertex *it,ts_vertex *km, ts_vertex *kp, ts_bond *bond, ts_triangle *lm, ts_triangle *lp, ts_triangle *lm2, ts_triangle *lp1, ts_double w_energy);
#endif
diff --git a/src/energy.c b/src/energy.c
index cc5ccde..0e57e71 100644
--- a/src/energy.c
+++ b/src/energy.c
@@ -200,7 +200,7 @@
inline ts_bool attraction_bond_energy(ts_bond *bond, ts_double w){
if(fabs(bond->vtx1->c)>1e-16 && fabs(bond->vtx2->c)>1e-16){
- bond->energy=w;
+ bond->energy=-w;
}
else {
bond->energy=0.0;
diff --git a/src/tape b/src/tape
index cb5662e..0fb355e 100644
--- a/src/tape
+++ b/src/tape
@@ -54,7 +54,7 @@
####### Program Control ############
#how many MC sweeps between subsequent records of states to disk
#200000
-mcsweeps=200
+mcsweeps=2000
#how many initial mcsweeps*inititer MC sweeps before recording to disk?
#2
inititer=0
@@ -86,9 +86,9 @@
#NirGov branch only!
#number of vertices with spontaneous curvature (integer)
-number_of_vertices_with_c0=1447
+number_of_vertices_with_c0=300
#spontaneous curvature (float)
-c0=2.0
-#energy of attraction of vertices with spontaneous curvature
-w=1.0
+c0=0.5
+#energy of attraction of vertices with spontaneous curvature (float, positive value for attraction)
+w=10.0
--
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