From 304510886da7e3969efd6d506e68652b533c0975 Mon Sep 17 00:00:00 2001
From: Miha <mihaf@hapi.(none)>
Date: Fri, 21 Feb 2014 12:22:07 +0000
Subject: [PATCH] Removed harmonic potential between poly-monomers for now. Added min and max distance between neighboring poly-vertices.
---
src/vertexmove.c | 142 +++++++++++++++++++++++++++++++++++++++++++++-
1 files changed, 137 insertions(+), 5 deletions(-)
diff --git a/src/vertexmove.c b/src/vertexmove.c
index f38e3c7..86b8533 100644
--- a/src/vertexmove.c
+++ b/src/vertexmove.c
@@ -13,13 +13,13 @@
#include "vertexmove.h"
#include <string.h>
-ts_bool single_verticle_timestep(ts_vesicle *vesicle,ts_vertex *vtx,ts_double
-*rn){
+ts_bool single_verticle_timestep(ts_vesicle *vesicle,ts_vertex *vtx,ts_double *rn){
ts_uint i;
ts_double dist;
ts_bool retval;
ts_uint cellidx;
ts_double delta_energy,oenergy;
+ ts_double costheta,sintheta,phi,r;
//This will hold all the information of vtx and its neighbours
ts_vertex backupvtx[20];
memcpy((void *)&backupvtx[0],(void *)vtx,sizeof(ts_vertex));
@@ -35,9 +35,20 @@
*/
//temporarly moving the vertex
- vtx->x=vtx->x+vesicle->stepsize*(2.0*rn[0]-1.0);
- vtx->y=vtx->y+vesicle->stepsize*(2.0*rn[1]-1.0);
- vtx->z=vtx->z+vesicle->stepsize*(2.0*rn[2]-1.0);
+// vtx->x=vtx->x+vesicle->stepsize*(2.0*rn[0]-1.0);
+// vtx->y=vtx->y+vesicle->stepsize*(2.0*rn[1]-1.0);
+// vtx->z=vtx->z+vesicle->stepsize*(2.0*rn[2]-1.0);
+
+ //random move in a sphere with radius stepsize:
+ r=vesicle->stepsize*rn[0];
+ phi=rn[1]*2*M_PI;
+ costheta=2*rn[2]-1;
+ sintheta=sqrt(1-pow(costheta,2));
+ vtx->x=vtx->x+r*sintheta*cos(phi);
+ vtx->y=vtx->y+r*sintheta*sin(phi);
+ vtx->z=vtx->z+r*costheta;
+
+
//distance with neighbours check
for(i=0;i<vtx->neigh_no;i++){
dist=vtx_distance_sq(vtx,vtx->neigh[i]);
@@ -46,6 +57,16 @@
return TS_FAIL;
}
}
+
+// Distance with grafted poly-vertex check:
+ if(vtx->grafted_poly!=NULL){
+ dist=vtx_distance_sq(vtx,vtx->grafted_poly->vlist->vtx[0]);
+ if(dist<1.0 || dist>vesicle->dmax) {
+ vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
+ return TS_FAIL;
+ }
+ }
+
//self avoidance check with distant vertices
cellidx=vertex_self_avoidance(vesicle, vtx);
//check occupation number
@@ -76,6 +97,13 @@
energy_vertex(vtx->neigh[i]);
delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
}
+/* No poly-bond energy for now!
+ if(vtx->grafted_poly!=NULL){
+ delta_energy+=
+ (pow(sqrt(vtx_distance_sq(vtx, vtx->grafted_poly->vlist->vtx[0])-1),2)-
+ pow(sqrt(vtx_distance_sq(&backupvtx[0], vtx->grafted_poly->vlist->vtx[0])-1),2)) *vtx->grafted_poly->k;
+ }
+*/
// fprintf(stderr, "DE=%f\n",delta_energy);
//MONTE CARLOOOOOOOO
if(delta_energy>=0){
@@ -114,3 +142,107 @@
return TS_SUCCESS;
}
+
+ts_bool single_poly_vertex_move(ts_vesicle *vesicle,ts_poly *poly,ts_vertex *vtx,ts_double *rn){
+ ts_uint i;
+ ts_bool retval;
+ ts_uint cellidx;
+// ts_double delta_energy;
+ ts_double costheta,sintheta,phi,r;
+ ts_double dist;
+ //This will hold all the information of vtx and its neighbours
+ ts_vertex backupvtx;
+// ts_bond backupbond[2];
+ memcpy((void *)&backupvtx,(void *)vtx,sizeof(ts_vertex));
+
+ //random move in a sphere with radius stepsize:
+ r=vesicle->stepsize*rn[0];
+ phi=rn[1]*2*M_PI;
+ costheta=2*rn[2]-1;
+ sintheta=sqrt(1-pow(costheta,2));
+ vtx->x=vtx->x+r*sintheta*cos(phi);
+ vtx->y=vtx->y+r*sintheta*sin(phi);
+ vtx->z=vtx->z+r*costheta;
+
+
+ //distance with neighbours check
+ for(i=0;i<vtx->neigh_no;i++){
+ dist=vtx_distance_sq(vtx,vtx->neigh[i]);
+ if(dist<1.0 || dist>vesicle->dmax) {
+ vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
+ return TS_FAIL;
+ }
+ }
+
+// Distance with grafted vesicle-vertex check:
+ if(vtx==poly->vlist->vtx[0]){
+ dist=vtx_distance_sq(vtx,poly->grafted_vtx);
+ if(dist<1.0 || dist>vesicle->dmax) {
+ vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
+ return TS_FAIL;
+ }
+ }
+
+
+ //self avoidance check with distant vertices
+ cellidx=vertex_self_avoidance(vesicle, vtx);
+ //check occupation number
+ retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
+
+ if(retval==TS_FAIL){
+ vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
+ return TS_FAIL;
+ }
+
+
+ //if all the tests are successful, then energy for vtx and neighbours is calculated
+/* Energy ignored for now!
+ delta_energy=0;
+ for(i=0;i<vtx->bond_no;i++){
+ memcpy((void *)&backupbond[i],(void *)vtx->bond[i],sizeof(ts_bond));
+
+ vtx->bond[i]->bond_length=sqrt(vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2));
+ bond_energy(vtx->bond[i],poly);
+ delta_energy+= vtx->bond[i]->energy - backupbond[i].energy;
+ }
+
+ if(vtx==poly->vlist->vtx[0]){
+ delta_energy+=
+ (pow(sqrt(vtx_distance_sq(vtx, poly->grafted_vtx)-1),2)-
+ pow(sqrt(vtx_distance_sq(&backupvtx, poly->grafted_vtx)-1),2)) *poly->k;
+
+ }
+
+
+ if(delta_energy>=0){
+#ifdef TS_DOUBLE_DOUBLE
+ if(exp(-delta_energy)< drand48() )
+#endif
+#ifdef TS_DOUBLE_FLOAT
+ if(expf(-delta_energy)< (ts_float)drand48())
+#endif
+#ifdef TS_DOUBLE_LONGDOUBLE
+ if(expl(-delta_energy)< (ts_ldouble)drand48())
+#endif
+ {
+ //not accepted, reverting changes
+ vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
+ for(i=0;i<vtx->bond_no;i++){
+ vtx->bond[i]=memcpy((void *)vtx->bond[i],(void *)&backupbond[i],sizeof(ts_bond));
+ }
+
+ return TS_FAIL;
+ }
+ }
+*/
+
+// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
+ if(vtx->cell!=vesicle->clist->cell[cellidx]){
+ retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
+// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
+ if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);
+ }
+// if(oldcellidx);
+ //END MONTE CARLOOOOOOO
+ return TS_SUCCESS;
+}
--
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