From bcf4557ddd61890f130247430267feac5b05c5b7 Mon Sep 17 00:00:00 2001
From: mihaf <miha.fosnaric@gmail.com>
Date: Fri, 21 Mar 2014 09:39:35 +0000
Subject: [PATCH] Filament inside the vesicle added and debugged. Testing time...
---
src/main.c | 1
src/poly.c | 15 ++++
src/io.c | 97 ++++++++++++++++++++++++++++++++
src/tape | 6 +-
src/bond.c | 6 +-
src/initial_distribution.c | 25 +++++++-
src/poly.h | 3 +
7 files changed, 141 insertions(+), 12 deletions(-)
diff --git a/src/bond.c b/src/bond.c
index 4d11c97..ce255ca 100644
--- a/src/bond.c
+++ b/src/bond.c
@@ -38,9 +38,9 @@
ts_bool bond_vector(ts_bond *bond){
- bond->x=bond->vtx1->x-bond->vtx2->x;
- bond->y=bond->vtx1->y-bond->vtx2->y;
- bond->z=bond->vtx1->z-bond->vtx2->z;
+ bond->x = bond->vtx1->x - bond->vtx2->x;
+ bond->y = bond->vtx1->y - bond->vtx2->y;
+ bond->z = bond->vtx1->z - bond->vtx2->z;
return TS_SUCCESS;
}
diff --git a/src/initial_distribution.c b/src/initial_distribution.c
index c7eed90..3c27e55 100644
--- a/src/initial_distribution.c
+++ b/src/initial_distribution.c
@@ -37,22 +37,39 @@
ts_vesicle *create_vesicle_from_tape(ts_tape *tape){
ts_vesicle *vesicle;
+ ts_vertex *vtx;
+
vesicle=initial_distribution_dipyramid(tape->nshell,tape->ncxmax,tape->ncymax,tape->nczmax,tape->stepsize);
// Nucleus:
vesicle->R_nucleus=tape->R_nucleus;
+
//Initialize grafted polymers (brush):
vesicle->poly_list=init_poly_list(tape->npoly,tape->nmono, vesicle->vlist, vesicle);
vesicle->spring_constant=tape->kspring;
poly_assign_spring_const(vesicle);
+
//Initialize filaments (polymers inside the vesicle):
vesicle->filament_list=init_poly_list(tape->nfil,tape->nfono, NULL, vesicle);
-ts_uint i,j;
- for(i=0;i<vesicle->filament_list->n;i++){
- for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){
+ poly_assign_filament_xi(vesicle,tape);
- fprintf(stderr,"%e %e %e\n", vesicle->filament_list->poly[i]->vlist->vtx[j]->x,vesicle->filament_list->poly[i]->vlist->vtx[j]->y, vesicle->filament_list->poly[i]->vlist->vtx[j]->z );
+ ts_uint i,j;
+ for(i=0;i<vesicle->filament_list->n;i++){
+ for(j=0;j<vesicle->filament_list->poly[i]->blist->n;j++){
+ bond_vector(vesicle->filament_list->poly[i]->blist->bond[j]);
+ vesicle->filament_list->poly[i]->blist->bond[j]->bond_length = sqrt(vtx_distance_sq(vesicle->filament_list->poly[i]->blist->bond[j]->vtx1,vesicle->filament_list->poly[i]->blist->bond[j]->vtx2));
+ }
}
+
+ for(i=0;i<vesicle->filament_list->n;i++){
+ for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){
+ vtx = vesicle->filament_list->poly[i]->vlist->vtx[j];
+ if(vtx->bond_no == 2){
+ vtx->energy = -(vtx->bond[0]->x*vtx->bond[1]->x + vtx->bond[0]->y*vtx->bond[1]->y + vtx->bond[0]->z*vtx->bond[1]->z)/vtx->bond[0]->bond_length/vtx->bond[1]->bond_length;
+ }
+ }
}
+
+
// vesicle->spring_constant=tape->kspring;
// poly_assign_spring_const(vesicle);
diff --git a/src/io.c b/src/io.c
index a47bd9a..b222081 100644
--- a/src/io.c
+++ b/src/io.c
@@ -36,6 +36,8 @@
fwrite(vesicle->clist, sizeof(ts_cell_list),1,fh);
/* dump poly list */
fwrite(vesicle->poly_list, sizeof(ts_poly_list),1,fh);
+ /* dump filament list */
+ fwrite(vesicle->filament_list, sizeof(ts_poly_list),1,fh);
/* level 1 complete */
/*dump vertices*/
@@ -118,6 +120,43 @@
}
}
+
+ /*dump filamentes grandes svinjas */
+ for(i=0;i<vesicle->filament_list->n;i++){
+ fwrite(vesicle->filament_list->poly[i],sizeof(ts_poly),1,fh);
+ fwrite(vesicle->filament_list->poly[i]->vlist,sizeof(ts_vertex_list),1,fh);
+ fwrite(vesicle->filament_list->poly[i]->blist,sizeof(ts_bond_list),1,fh);
+ }
+
+ /* dump filamentes vertex(monomer) list*/
+ for(i=0;i<vesicle->filament_list->n;i++){
+ for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){
+ fwrite(vesicle->filament_list->poly[i]->vlist->vtx[j],sizeof(ts_vertex),1,fh);
+ /* dump offset for neigh and bond */
+ for(k=0;k<vesicle->filament_list->poly[i]->vlist->vtx[j]->neigh_no;k++){
+ // off=(ts_ulong)(vesicle->poly_list->poly[i]->vlist->vtx[j]->neigh[k]-vesicle->poly_list->poly[i]->vlist->vtx[0]);
+ fwrite(&vesicle->filament_list->poly[i]->vlist->vtx[j]->neigh[k]->idx,sizeof(ts_uint),1,fh);
+ }
+ for(k=0;k<vesicle->filament_list->poly[i]->vlist->vtx[j]->bond_no;k++){
+ //off=(ts_ulong)(vesicle->poly_list->poly[i]->vlist->vtx[j]->bond[k]-vesicle->poly_list->poly[i]->blist->bond[0]);
+ fwrite(&vesicle->filament_list->poly[i]->vlist->vtx[j]->bond[k]->idx,sizeof(ts_uint),1,fh);
+ }
+ }
+ }
+ /* dump poly bonds between monomers list*/
+ for(i=0;i<vesicle->filament_list->n;i++){
+ for(j=0;j<vesicle->filament_list->poly[i]->blist->n;j++){
+ fwrite(vesicle->filament_list->poly[i]->blist->bond[j],sizeof(ts_bond),1,fh);
+ /* dump vtx1 and vtx2 offsets */
+ //off=(ts_ulong)(vesicle->poly_list->poly[i]->blist->bond[j]->vtx1-vesicle->poly_list->poly[i]->vlist->vtx[0]);
+ fwrite(&vesicle->filament_list->poly[i]->blist->bond[j]->vtx1->idx,sizeof(ts_uint),1,fh);
+// off=(ts_ulong)(vesicle->poly_list->poly[i]->blist->bond[j]->vtx2-vesicle->poly_list->poly[i]->vlist->vtx[0]);
+ fwrite(&vesicle->filament_list->poly[i]->blist->bond[j]->vtx2->idx,sizeof(ts_uint),1,fh);
+ }
+ }
+
+
+
/* pointer offsets for fixing the restored pointers */
/* need pointers for
vlist->vtx
@@ -180,6 +219,9 @@
/* restore poly list */
vesicle->poly_list=(ts_poly_list *)calloc(1,sizeof(ts_poly_list));
retval=fread(vesicle->poly_list, sizeof(ts_poly_list),1,fh);
+ /* restore filament list */
+ vesicle->filament_list=(ts_poly_list *)calloc(1,sizeof(ts_poly_list));
+ retval=fread(vesicle->filament_list, sizeof(ts_poly_list),1,fh);
/* level 1 complete */
/* prerequisity. Bonds must be malloced before vertexes are recreated */
@@ -322,6 +364,61 @@
}
}
+ /*restore filaments */
+ vesicle->filament_list->poly = (ts_poly **)calloc(vesicle->filament_list->n,sizeof(ts_poly *));
+ for(i=0;i<vesicle->filament_list->n;i++){
+ vesicle->filament_list->poly[i]=(ts_poly *)calloc(1,sizeof(ts_poly));
+ retval=fread(vesicle->filament_list->poly[i],sizeof(ts_poly),1,fh);
+ vesicle->filament_list->poly[i]->vlist=(ts_vertex_list *)calloc(1,sizeof(ts_vertex_list));
+ retval=fread(vesicle->filament_list->poly[i]->vlist,sizeof(ts_vertex_list),1,fh);
+ vesicle->filament_list->poly[i]->blist=(ts_bond_list *)calloc(1,sizeof(ts_bond_list));
+ retval=fread(vesicle->filament_list->poly[i]->blist,sizeof(ts_bond_list),1,fh);
+ /* initialize adress space for pointers that will hold specific vertices (monomers) and bonds */
+ vesicle->filament_list->poly[i]->vlist->vtx=(ts_vertex **)calloc(vesicle->filament_list->poly[i]->vlist->n,sizeof(ts_vertex *));
+ vesicle->filament_list->poly[i]->blist->bond=(ts_bond **)calloc(vesicle->filament_list->poly[i]->blist->n,sizeof(ts_bond *));
+ for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){
+ vesicle->filament_list->poly[i]->vlist->vtx[j]=(ts_vertex *)malloc(sizeof(ts_vertex));
+ }
+ for(j=0;j<vesicle->filament_list->poly[i]->blist->n;j++){
+ vesicle->filament_list->poly[i]->blist->bond[j]=(ts_bond *)malloc(sizeof(ts_bond));
+ }
+
+ }
+
+
+ /* restore poly vertex(monomer) list*/
+ for(i=0;i<vesicle->filament_list->n;i++){
+ for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){
+ retval=fread(vesicle->filament_list->poly[i]->vlist->vtx[j],sizeof(ts_vertex),1,fh);
+
+ /* restore neigh and bonds */
+ vesicle->filament_list->poly[i]->vlist->vtx[j]->neigh=(ts_vertex **)calloc(vesicle->filament_list->poly[i]->vlist->vtx[j]->neigh_no, sizeof(ts_vertex *));
+ for(k=0;k<vesicle->filament_list->poly[i]->vlist->vtx[j]->neigh_no;k++){
+ retval=fread(&idx,sizeof(ts_uint),1,fh);
+ vesicle->filament_list->poly[i]->vlist->vtx[j]->neigh[k]=vesicle->filament_list->poly[i]->vlist->vtx[idx];
+ }
+ vesicle->filament_list->poly[i]->vlist->vtx[j]->bond=(ts_bond **)calloc(vesicle->filament_list->poly[i]->vlist->vtx[j]->bond_no, sizeof(ts_bond *));
+ for(k=0;k<vesicle->filament_list->poly[i]->vlist->vtx[j]->bond_no;k++){
+ retval=fread(&idx,sizeof(ts_uint),1,fh);
+ vesicle->filament_list->poly[i]->vlist->vtx[j]->bond[k]=vesicle->filament_list->poly[i]->blist->bond[idx];
+ }
+
+ }
+ }
+
+ /* restore poly bonds between monomers list*/
+ for(i=0;i<vesicle->filament_list->n;i++){
+ for(j=0;j<vesicle->filament_list->poly[i]->blist->n;j++){
+ // vesicle->poly_list->poly[i]->blist->bond[j]=(ts_bond *)malloc(sizeof(ts_bond));
+ retval=fread(vesicle->filament_list->poly[i]->blist->bond[j],sizeof(ts_bond),1,fh);
+ /* restore vtx1 and vtx2 */
+ retval=fread(&idx,sizeof(ts_uint),1,fh);
+ vesicle->filament_list->poly[i]->blist->bond[j]->vtx1=vesicle->filament_list->poly[i]->vlist->vtx[idx];
+ retval=fread(&idx,sizeof(ts_uint),1,fh);
+ vesicle->filament_list->poly[i]->blist->bond[j]->vtx2=vesicle->filament_list->poly[i]->vlist->vtx[idx];
+ }
+ }
+
// recreating space for cells //
vesicle->clist=(ts_cell_list *)malloc(sizeof(ts_cell_list));
retval=fread(vesicle->clist, sizeof(ts_cell_list), 1,fh);
diff --git a/src/main.c b/src/main.c
index 1b97f10..290142e 100644
--- a/src/main.c
+++ b/src/main.c
@@ -47,6 +47,7 @@
vtx_set_global_values(vesicle);
vesicle->pressure=tape->pressure;
vesicle->dmax=tape->dmax*tape->dmax;
+ poly_assign_filament_xi(vesicle,tape);
if(command_line_args.reset_iteration_count) start_iteration=tape->inititer+1;
else start_iteration++;
diff --git a/src/poly.c b/src/poly.c
index d99d2ad..c1dc0f6 100644
--- a/src/poly.c
+++ b/src/poly.c
@@ -6,6 +6,17 @@
#include<math.h>
#include"energy.h"
+ts_bool poly_assign_filament_xi(ts_vesicle *vesicle, ts_tape *tape){
+ ts_uint i;
+
+ for(i=0;i<vesicle->filament_list->n;i++){
+ vesicle->filament_list->poly[i]->k = tape->xi;
+ }
+
+ return TS_SUCCESS;
+}
+
+
ts_bool poly_assign_spring_const(ts_vesicle *vesicle){
ts_uint i;
@@ -97,8 +108,8 @@
else
{
/* Make filaments inside the vesicle. Helix with radius... Dist. between poly vertices put to 1*/
- dphi = 2.0*asin(1.0/2.0/vesicle->R_nucleus)*1.001;
- dh = dphi/2.0/M_PI*1.001;
+ dphi = 2.0*asin(1.0/2.0/vesicle->R_nucleus)*1.01;
+ dh = dphi/2.0/M_PI*1.01;
for(i=0;i<poly_list->n;i++){
for (j=0;j<poly_list->poly[i]->vlist->n;j++){
ji = j + i*poly_list->poly[i]->vlist->n;
diff --git a/src/poly.h b/src/poly.h
index 68c83c1..26dd444 100644
--- a/src/poly.h
+++ b/src/poly.h
@@ -1,5 +1,6 @@
#ifndef _POLY_H
#define _POLY_H
+#include"io.h"
#include"general.h"
@@ -13,4 +14,6 @@
ts_bool poly_assign_spring_const(ts_vesicle *vesicle);
+ts_bool poly_assign_filament_xi(ts_vesicle *vesicle, ts_tape *tape);
+
#endif
diff --git a/src/tape b/src/tape
index 751b9e6..5d93639 100644
--- a/src/tape
+++ b/src/tape
@@ -26,9 +26,9 @@
# nfil is a number of filaments inside the vesicle
nfil=1
# nfono is a number of monomers in each filament
-nfono=300
+nfono=30
# Persistence lenght of the filaments (in units l_min)
-xi=10
+xi=0
####### Nucleus (inside the vesicle) ###########
# Radius of an impenetrable hard sphere inside the vesicle
@@ -46,7 +46,7 @@
#how many initial mcsweeps*inititer MC sweeps before recording to disk?
inititer=0
#how many records do you want on the disk iteration are there in a run?
-iterations=300
+iterations=30
#shut up if we are using cluster!!!
--
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