From d5d78a49c6b51fb1f6f0661d063034eaf65e02f7 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Wed, 25 Sep 2019 09:20:36 +0000
Subject: [PATCH] Constant volume and constant area fix. Removed spherical harmonics calculations in simulations. No ulm2.cvs and state.dat files are produced anymore
---
src/initial_distribution.c | 48 +++++++++++++++++++++++++++++++-----------------
1 files changed, 31 insertions(+), 17 deletions(-)
diff --git a/src/initial_distribution.c b/src/initial_distribution.c
index 0f04e5f..87cfb68 100644
--- a/src/initial_distribution.c
+++ b/src/initial_distribution.c
@@ -43,7 +43,10 @@
vesicle=initial_distribution_dipyramid(tape->nshell,tape->ncxmax,tape->ncymax,tape->nczmax,tape->stepsize);
vesicle->tape=tape;
+ vesicle->clist->dmin_interspecies = tape->dmin_interspecies*tape->dmin_interspecies;
+ vesicle->poly_list=init_poly_list(tape->npoly,tape->nmono, vesicle->vlist, vesicle);
set_vesicle_values_from_tape(vesicle);
+ initial_population_with_c0(vesicle,tape);
return vesicle;
}
@@ -58,7 +61,7 @@
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->poly_list=init_poly_list(tape->npoly,tape->nmono, vesicle->vlist, vesicle);
vesicle->spring_constant=tape->kspring;
poly_assign_spring_const(vesicle);
@@ -100,7 +103,7 @@
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->clist->max_occupancy=16; /* hard coded max occupancy? */
vesicle->pressure= tape->pressure;
vesicle->pswitch=tape->pswitch;
@@ -111,26 +114,37 @@
vesicle->sphHarmonics=NULL;
}
- int rndvtx;
- if(tape->number_of_vertices_with_c0>0){
- ts_fprintf(stderr,"Setting values for spontaneous curvature as defined in tape\n");
- for(i=0;i<tape->number_of_vertices_with_c0;i++){
- rndvtx=rand() % vesicle->vlist->n;
- vesicle->vlist->vtx[rndvtx]->c=tape->c0;
- }
- mean_curvature_and_energy(vesicle);
- if(fabs(tape->w)>1e-16){ //if nonzero energy
- ts_fprintf(stderr,"Setting attraction between vertices with spontaneous curvature\n");
- sweep_attraction_bond_energy(vesicle);
- }
- }
-
+ vesicle->tlist->a0=sqrt(3)/4*pow((vesicle->tape->dmax+1.0)/2.0,2);
return TS_SUCCESS;
}
-
+ts_bool initial_population_with_c0(ts_vesicle *vesicle, ts_tape *tape){
+ int rndvtx,i,j;
+ if(tape->number_of_vertices_with_c0>0){
+// ts_fprintf(stderr,"Setting values for spontaneous curvature as defined in tape\n");
+ j=0;
+ for(i=0;i<tape->number_of_vertices_with_c0;i++){
+ rndvtx=rand() % vesicle->vlist->n;
+ if(fabs(vesicle->vlist->vtx[rndvtx]->c-tape->c0)<1e-15){
+ j++;
+ i--;
+ if(j>10*vesicle->vlist->n){
+ fatal("cannot populate vesicle with vertices with spontaneous curvature. Too many spontaneous curvature vertices?",100);
+ }
+ continue;
+ }
+ vesicle->vlist->vtx[rndvtx]->c=tape->c0;
+ }
+ mean_curvature_and_energy(vesicle);
+ if(fabs(tape->w)>1e-16){ //if nonzero energy
+// ts_fprintf(stderr,"Setting attraction between vertices with spontaneous curvature\n");
+ sweep_attraction_bond_energy(vesicle);
+ }
+ }
+ return TS_SUCCESS;
+}
ts_bool pentagonal_dipyramid_vertex_distribution(ts_vertex_list *vlist){
--
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