From 9166cbcd0e28d61a69646911af35bb7895ff9203 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@fe.uni-lj.si>
Date: Mon, 28 Apr 2014 11:16:45 +0000
Subject: [PATCH] Did major change in vesicle datastructure. Added tape information into vesicle. This means the dump files will be broken each time tape structure changes. Beware.
---
src/main.c | 2 +
src/io.c | 7 +++
src/tape | 5 ++
src/initial_distribution.c | 1
src/general.h | 34 ++++++++++++++++
src/vertexmove.c | 7 ++-
src/io.h | 29 --------------
7 files changed, 51 insertions(+), 34 deletions(-)
diff --git a/src/general.h b/src/general.h
index 8165505..e35310b 100644
--- a/src/general.h
+++ b/src/general.h
@@ -249,6 +249,38 @@
+typedef struct {
+ long int nshell;
+ long int ncxmax;
+ long int ncymax;
+ long int nczmax;
+ long int npoly;
+ long int nmono;
+ long int nfil;
+ long int nfono;
+ long int R_nucleus;
+ long int pswitch;
+ long int constvolswitch;
+ char *multiprocessing;
+ long int brezveze0;
+ long int brezveze1;
+ long int brezveze2;
+ ts_double xk0;
+ ts_double dmax;
+ ts_double dmin_interspecies;
+ ts_double stepsize;
+ ts_double kspring;
+ ts_double xi;
+ ts_double pressure;
+ long int iterations;
+ long int inititer;
+ long int mcsweeps;
+ long int quiet;
+ long int shc;
+} ts_tape;
+
+
+
typedef struct {
ts_vertex_list *vlist;
@@ -270,7 +302,7 @@
ts_double spring_constant;
ts_double pressure;
ts_int pswitch;
-
+ ts_tape *tape;
ts_double R_nucleus;
} ts_vesicle;
diff --git a/src/initial_distribution.c b/src/initial_distribution.c
index bff9f05..35d533d 100644
--- a/src/initial_distribution.c
+++ b/src/initial_distribution.c
@@ -42,6 +42,7 @@
ts_vertex *vtx;
vesicle=initial_distribution_dipyramid(tape->nshell,tape->ncxmax,tape->ncymax,tape->nczmax,tape->stepsize);
+ vesicle->tape=tape;
// Nucleus:
vesicle->R_nucleus=tape->R_nucleus*tape->R_nucleus;
diff --git a/src/io.c b/src/io.c
index d001b7e..2113d9f 100644
--- a/src/io.c
+++ b/src/io.c
@@ -170,7 +170,8 @@
*/
fwrite(vesicle->clist, sizeof(ts_cell_list),1, fh);
-
+/* write tape information on vesicle */
+ fwrite(vesicle->tape,sizeof(ts_tape),1,fh);
fwrite(&iteration, sizeof(ts_uint),1,fh);
fclose(fh);
return TS_SUCCESS;
@@ -428,6 +429,9 @@
vesicle->clist->cell[i]->idx=i+1; // We enumerate cells! Probably never required!
}
+//recreating stored tape information//
+ vesicle->tape=(ts_tape *)malloc(sizeof(ts_tape));
+ retval=fread(vesicle->tape, sizeof(ts_tape),1,fh);
retval=fread(iteration,sizeof(ts_uint),1,fh);
if(retval);
fclose(fh);
@@ -973,6 +977,7 @@
CFG_SIMPLE_FLOAT("dmin_interspecies", &tape->dmin_interspecies),
CFG_SIMPLE_FLOAT("xk0",&tape->xk0),
CFG_SIMPLE_INT("pswitch",&tape->pswitch),
+ CFG_SIMPLE_INT("constvolswitch",&tape->constvolswitch),
CFG_SIMPLE_FLOAT("pressure",&tape->pressure),
CFG_SIMPLE_FLOAT("k_spring",&tape->kspring),
CFG_SIMPLE_FLOAT("xi",&tape->xi),
diff --git a/src/io.h b/src/io.h
index 699c73e..66ba7ae 100644
--- a/src/io.h
+++ b/src/io.h
@@ -9,35 +9,6 @@
int force_from_tape;
-typedef struct {
- long int nshell;
- long int ncxmax;
- long int ncymax;
- long int nczmax;
- long int npoly;
- long int nmono;
- long int nfil;
- long int nfono;
- long int R_nucleus;
- long int pswitch;
- char *multiprocessing;
- long int brezveze0;
- long int brezveze1;
- long int brezveze2;
- ts_double xk0;
- ts_double dmax;
- ts_double dmin_interspecies;
- ts_double stepsize;
- ts_double kspring;
- ts_double xi;
- ts_double pressure;
- long int iterations;
- long int inititer;
- long int mcsweeps;
- long int quiet;
- long int shc;
-} ts_tape;
-
typedef struct{
ts_int force_from_tape;
ts_int reset_iteration_count;
diff --git a/src/main.c b/src/main.c
index 25f1343..e67764d 100644
--- a/src/main.c
+++ b/src/main.c
@@ -51,6 +51,8 @@
vesicle->pressure=tape->pressure;
vesicle->dmax=tape->dmax*tape->dmax;
poly_assign_filament_xi(vesicle,tape);
+ tape_free(vesicle->tape);
+ vesicle->tape=tape;
vesicle->clist->dmin_interspecies = tape->dmin_interspecies*tape->dmin_interspecies;
/* spherical harmonics */
if(tape->shc>0){
diff --git a/src/tape b/src/tape
index 0801375..35d8426 100644
--- a/src/tape
+++ b/src/tape
@@ -16,6 +16,11 @@
# pressure difference: p_inside - p_outside (in units kT/l_min^3):
pressure=0.0
+#Constant volume constraint (0 disable constant volume, 1 enable)
+constvolswitch=1
+
+
+
####### Polymer (brush) definitions ###########
# npoly is a number of polymers attached to npoly distinct vertices on vesicle
npoly=0
diff --git a/src/vertexmove.c b/src/vertexmove.c
index 6bc730e..7b099e4 100644
--- a/src/vertexmove.c
+++ b/src/vertexmove.c
@@ -9,6 +9,7 @@
#include "timestep.h"
#include "cell.h"
//#include "io.h"
+#include "io.h"
#include<stdio.h>
#include "vertexmove.h"
#include <string.h>
@@ -90,7 +91,7 @@
memcpy((void *)&backupvtx[i+1],(void *)vtx->neigh[i],sizeof(ts_vertex));
}
- if(vesicle->pswitch == 1){
+ if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch == 1){
for(i=0;i<vtx->tristar_no;i++) dvol-=vtx->tristar[i]->volume;
};
@@ -107,9 +108,9 @@
delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
}
- if(vesicle->pswitch == 1){
+ if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch == 1){
for(i=0;i<vtx->tristar_no;i++) dvol+=vtx->tristar[i]->volume;
- delta_energy-=vesicle->pressure*dvol;
+ if(vesicle->pswitch == 1) delta_energy-=vesicle->pressure*dvol;
};
/* No poly-bond energy for now!
--
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