From 43c0420ae7c32fbcd3d784803bdbcf56b25b69e4 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@fe.uni-lj.si>
Date: Mon, 28 Apr 2014 13:30:32 +0000
Subject: [PATCH] Almost over.
---
src/Makefile.am | 2 +-
src/io.c | 1 +
src/tape | 2 +-
src/general.h | 1 +
src/vertexmove.c | 30 +++++++++++++++++++++++++-----
5 files changed, 29 insertions(+), 7 deletions(-)
diff --git a/src/Makefile.am b/src/Makefile.am
index 20bae62..831e39f 100644
--- a/src/Makefile.am
+++ b/src/Makefile.am
@@ -1,6 +1,6 @@
trisurfdir=../
trisurf_PROGRAMS = trisurf
-trisurf_SOURCES = general.c vertex.c bond.c triangle.c cell.c vesicle.c initial_distribution.c io.c frame.c energy.c timestep.c vertexmove.c bondflip.c main.c poly.c stats.c sh.c shcomplex.c
+trisurf_SOURCES = general.c vertex.c bond.c triangle.c cell.c vesicle.c initial_distribution.c io.c frame.c energy.c timestep.c vertexmove.c bondflip.c main.c poly.c stats.c sh.c shcomplex.c constvol.c
AM_CFLAGS = -Wall -Werror
#trisurf_LDFLAGS = -lm -lconfuse
#shdiscoverdir=../
diff --git a/src/general.h b/src/general.h
index e35310b..3238245 100644
--- a/src/general.h
+++ b/src/general.h
@@ -261,6 +261,7 @@
long int R_nucleus;
long int pswitch;
long int constvolswitch;
+ ts_double constvolprecision;
char *multiprocessing;
long int brezveze0;
long int brezveze1;
diff --git a/src/io.c b/src/io.c
index 2113d9f..3fecef5 100644
--- a/src/io.c
+++ b/src/io.c
@@ -978,6 +978,7 @@
CFG_SIMPLE_FLOAT("xk0",&tape->xk0),
CFG_SIMPLE_INT("pswitch",&tape->pswitch),
CFG_SIMPLE_INT("constvolswitch",&tape->constvolswitch),
+ CFG_SIMPLE_FLOAT("constvolprecision",&tape->constvolprecision),
CFG_SIMPLE_FLOAT("pressure",&tape->pressure),
CFG_SIMPLE_FLOAT("k_spring",&tape->kspring),
CFG_SIMPLE_FLOAT("xi",&tape->xi),
diff --git a/src/tape b/src/tape
index 35d8426..372458d 100644
--- a/src/tape
+++ b/src/tape
@@ -18,7 +18,7 @@
#Constant volume constraint (0 disable constant volume, 1 enable)
constvolswitch=1
-
+constvolprecision=1e-3
####### Polymer (brush) definitions ###########
diff --git a/src/vertexmove.c b/src/vertexmove.c
index d496a4e..44ef63e 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, *constvol_vtx_backup;
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){
@@ -142,6 +156,10 @@
//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){
+ ts_bool constvolumerestore(constvol_vtx_backup);
+ }
+
return TS_FAIL;
}
}
@@ -154,7 +172,9 @@
}
- if(vesicle->tape->constvolswitch == 1);
+ if(vesicle->tape->constvolswitch == 1){
+ ts_bool constvolumeaccept(constvol_vtx_backup);
+ }
// if(oldcellidx);
//END MONTE CARLOOOOOOO
return TS_SUCCESS;
--
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