From 1d5dff5a3576a028f691608ef9369844efdfe82b Mon Sep 17 00:00:00 2001
From: mihaf <miha.fosnaric@gmail.com>
Date: Fri, 29 Nov 2013 14:43:30 +0000
Subject: [PATCH] Structures for grafted polymers (Samo&Miha)
---
src/vertexmove.c | 123 ++++++++++++++++++++++++----------------
1 files changed, 73 insertions(+), 50 deletions(-)
diff --git a/src/vertexmove.c b/src/vertexmove.c
index 243463f..a79b2f0 100644
--- a/src/vertexmove.c
+++ b/src/vertexmove.c
@@ -11,60 +11,84 @@
//#include "io.h"
#include<stdio.h>
#include "vertexmove.h"
+#include <string.h>
ts_bool single_verticle_timestep(ts_vesicle *vesicle,ts_vertex *vtx,ts_double
*rn){
ts_uint i;
ts_double dist;
- ts_vertex *tvtx=(ts_vertex *)malloc(sizeof(ts_vertex));
- tvtx->data=init_vertex_data();
ts_bool retval;
ts_uint cellidx;
- ts_double xold,yold,zold;
ts_double delta_energy,oenergy;
- ts_vertex *ovtx;
+ 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));
- //randomly we move the temporary vertex
- tvtx->data->x=vtx->data->x+vesicle->stepsize*(2.0*rn[0]-1.0);
- tvtx->data->y=vtx->data->y+vesicle->stepsize*(2.0*rn[1]-1.0);
- tvtx->data->z=vtx->data->z+vesicle->stepsize*(2.0*rn[2]-1.0);
- //check we if some length to neighbours are too much
- for(i=0;i<vtx->data->neigh_no;i++){
- dist=vtx_distance_sq(tvtx,vtx->data->neigh[i]);
- if(dist<1.0 || dist>vesicle->dmax) return TS_FAIL;
+ //Some stupid tests for debugging cell occupation!
+/* cellidx=vertex_self_avoidance(vesicle, vtx);
+ if(vesicle->clist->cell[cellidx]==vtx->cell){
+ fprintf(stderr,"Idx match!\n");
+ } else {
+ fprintf(stderr,"***** Idx don't match!\n");
+ fatal("ENding.",1);
+ }
+*/
+
+ //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);
+
+ //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[0],sizeof(ts_vertex));
+ return TS_FAIL;
+ }
}
-fprintf(stderr,"Was here!\n");
//self avoidance check with distant vertices
- cellidx=vertex_self_avoidance(vesicle, tvtx);
+ cellidx=vertex_self_avoidance(vesicle, vtx);
//check occupation number
- retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx,tvtx);
+ retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
+
if(retval==TS_FAIL){
+ vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
return TS_FAIL;
}
-
- //if all the tests are successful, then we update the vertex position
- xold=vtx->data->x;
- yold=vtx->data->y;
- zold=vtx->data->z;
- ovtx=malloc(sizeof(ts_vertex));
- vtx_copy(ovtx,vtx);
- vtx->data->x=tvtx->data->x;
- vtx->data->y=tvtx->data->y;
- vtx->data->z=tvtx->data->z;
+
+
+ //if all the tests are successful, then energy for vtx and neighbours is calculated
+ for(i=0;i<vtx->neigh_no;i++){
+ memcpy((void *)&backupvtx[i+1],(void *)vtx->neigh[i],sizeof(ts_vertex));
+ }
+
+
delta_energy=0;
//update the normals of triangles that share bead i.
- for(i=0;i<vtx->data->tristar_no;i++) triangle_normal_vector(vtx->data->tristar[i]);
- //energy and curvature
+ for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
+ oenergy=vtx->energy;
energy_vertex(vtx);
- delta_energy=vtx->data->xk*(vtx->data->energy - ovtx->data->energy);
+ delta_energy=vtx->xk*(vtx->energy - oenergy);
//the same is done for neighbouring vertices
- for(i=0;i<vtx->data->neigh_no;i++){
- oenergy=vtx->data->neigh[i]->data->energy;
- energy_vertex(vtx->data->neigh[i]);
- delta_energy+=vtx->data->neigh[i]->data->xk*(vtx->data->neigh[i]->data->energy-oenergy);
+ for(i=0;i<vtx->neigh_no;i++){
+ oenergy=vtx->neigh[i]->energy;
+ energy_vertex(vtx->neigh[i]);
+ delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
}
- fprintf(stderr, "DE=%f\n",delta_energy);
+// fprintf(stderr, "DE=%f\n",delta_energy);
//MONTE CARLOOOOOOOO
if(delta_energy>=0){
#ifdef TS_DOUBLE_DOUBLE
@@ -78,28 +102,27 @@
#endif
{
//not accepted, reverting changes
- vtx->data->x=xold;
- vtx->data->y=yold;
- vtx->data->z=zold;
+ vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
+ for(i=0;i<vtx->neigh_no;i++){
+ vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
+ }
+
//update the normals of triangles that share bead i.
- for(i=0;i<vtx->data->tristar_no;i++) triangle_normal_vector(vtx->data->tristar[i]);
- //energy and curvature
- energy_vertex(vtx);
- //the same is done for neighbouring vertices
- for(i=0;i<vtx->data->neigh_no;i++) energy_vertex(vtx->data->neigh[i]);
- free(ovtx->data->bond_length);
- free(ovtx->data->bond_length_dual);
- free(ovtx);
+ for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
+
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[0].cell,vtx);
+
+ }
+// if(oldcellidx);
//END MONTE CARLOOOOOOO
-
- //TODO: change cell occupation if necessary!
-
- free(ovtx->data->bond_length);
- free(ovtx->data->bond_length_dual);
- free(ovtx);
return TS_SUCCESS;
}
--
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