From 41637ae4c538b5f11b41dacf6f941479e7a5ff00 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@fe.uni-lj.si>
Date: Fri, 06 Jun 2014 09:48:41 +0000
Subject: [PATCH] CV bug fix. Changes in constant volume: verifying the neightbour distances and removed preliminary contraints check. Seems to work now.
---
src/initial_distribution.c | 109 +++++++++++++++++++++++++++++++++++++++++++++---------
1 files changed, 91 insertions(+), 18 deletions(-)
diff --git a/src/initial_distribution.c b/src/initial_distribution.c
index b8f5965..35d533d 100644
--- a/src/initial_distribution.c
+++ b/src/initial_distribution.c
@@ -9,33 +9,106 @@
#include "triangle.h"
#include "initial_distribution.h"
#include "energy.h"
+#include "poly.h"
+#include "io.h"
+#include "sh.h"
+#include "shcomplex.h"
ts_vesicle *initial_distribution_dipyramid(ts_uint nshell, ts_uint ncmax1, ts_uint ncmax2, ts_uint ncmax3, ts_double stepsize){
- ts_fprintf(stderr,"Starting initial_distribution on vesicle with %u shells!...\n",nshell);
+ ts_fprintf(stdout,"Starting initial_distribution on vesicle with %u shells!...\n",nshell);
ts_bool retval;
- ts_uint no_vertices=5*nshell*nshell+2;
-
-
-
- ts_vesicle *vesicle=init_vesicle(no_vertices,ncmax1,ncmax2,ncmax3,stepsize);
-
- vesicle->nshell=nshell;
- retval = vtx_set_global_values(vesicle);
- retval = pentagonal_dipyramid_vertex_distribution(vesicle->vlist);
- retval = init_vertex_neighbours(vesicle->vlist);
- vesicle->vlist = init_sort_neighbours(vesicle->blist,vesicle->vlist);
+ ts_uint no_vertices=5*nshell*nshell+2;
+ ts_vesicle *vesicle=init_vesicle(no_vertices,ncmax1,ncmax2,ncmax3,stepsize);
+ vesicle->nshell=nshell;
+ //retval = vtx_set_global_values(vesicle);
+ retval = pentagonal_dipyramid_vertex_distribution(vesicle->vlist);
+ retval = init_vertex_neighbours(vesicle->vlist);
+ vesicle->vlist = init_sort_neighbours(vesicle->blist,vesicle->vlist);
// retval = init_vesicle_bonds(vesicle); // bonds are created in sort_neigh
- retval = init_triangles(vesicle);
- retval = init_triangle_neighbours(vesicle);
- retval = init_common_vertex_triangle_neighbours(vesicle);
- retval = init_normal_vectors(vesicle->tlist);
- retval = mean_curvature_and_energy(vesicle);
- ts_fprintf(stderr,"initial_distribution finished!\n");
+ retval = init_triangles(vesicle);
+ retval = init_triangle_neighbours(vesicle);
+ retval = init_common_vertex_triangle_neighbours(vesicle);
+ retval = init_normal_vectors(vesicle->tlist);
+ retval = mean_curvature_and_energy(vesicle);
+ ts_fprintf(stdout,"initial_distribution finished!\n");
if(retval);
return vesicle;
}
+
+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);
+ vesicle->tape=tape;
+ // Nucleus:
+ vesicle->R_nucleus=tape->R_nucleus*tape->R_nucleus;
+
+ vesicle->clist->dmin_interspecies = tape->dmin_interspecies*tape->dmin_interspecies;
+
+ //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);
+ poly_assign_filament_xi(vesicle,tape);
+
+ 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;
+ }
+ }
+ }
+
+ for(i=0;i<vesicle->filament_list->n;i++){
+ vertex_list_assign_id(vesicle->filament_list->poly[i]->vlist,TS_ID_FILAMENT);
+ }
+
+// vesicle->spring_constant=tape->kspring;
+// poly_assign_spring_const(vesicle);
+
+
+ vesicle->nshell=tape->nshell;
+ vesicle->dmax=tape->dmax*tape->dmax; /* dmax^2 in the vesicle dmax variable */
+ vesicle->bending_rigidity=tape->xk0;
+ vtx_set_global_values(vesicle); /* make xk0 default value for every vertex */
+ ts_fprintf(stdout, "Tape setting: xk0=%e\n",tape->xk0);
+ vesicle->stepsize=tape->stepsize;
+ vesicle->clist->ncmax[0]=tape->ncxmax;
+ vesicle->clist->ncmax[1]=tape->ncymax;
+ vesicle->clist->ncmax[2]=tape->nczmax;
+ vesicle->clist->max_occupancy=8; /* hard coded max occupancy? */
+
+ vesicle->pressure= tape->pressure;
+ vesicle->pswitch=tape->pswitch;
+ if(tape->shc>0){
+ vesicle->sphHarmonics=complex_sph_init(vesicle->vlist,tape->shc);
+ }
+ else {
+ vesicle->sphHarmonics=NULL;
+ }
+ return vesicle;
+
+}
+
+
+
+
+
ts_bool pentagonal_dipyramid_vertex_distribution(ts_vertex_list *vlist){
/* Some often used relations */
const ts_double s1= sin(2.0*M_PI/5.0);
--
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