From 699ac44864e75549fb3d238d36f0bc1dd645ddac Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Mon, 21 May 2018 13:52:58 +0000
Subject: [PATCH] Fixes in a0 calculation and calculation of stretching energy in vertexmove
---
src/cell.c | 99 +++++++++++++++++++++++++++++++++----------------
1 files changed, 66 insertions(+), 33 deletions(-)
diff --git a/src/cell.c b/src/cell.c
index 1d66bc6..a1413eb 100644
--- a/src/cell.c
+++ b/src/cell.c
@@ -1,3 +1,4 @@
+/* vim: set ts=4 sts=4 sw=4 noet : */
#include<stdlib.h>
#include "general.h"
#include "vertex.h"
@@ -19,19 +20,15 @@
if(clist->cell==NULL) fatal("Error while allocating memory for cell list! ncmax too large?",101);
for(i=0;i<nocells;i++){
- clist->cell[i]=(ts_cell *)malloc(sizeof(ts_cell));
+ clist->cell[i]=(ts_cell *)calloc(1,sizeof(ts_cell));
if(clist->cell[i]==NULL) fatal("Error while allocating memory for cell list! ncmax too large?",102);
clist->cell[i]->idx=i+1; // We enumerate cells! Probably never required!
- clist->cell[i]->data=(ts_cell_data *)calloc(1,sizeof(ts_cell_data));
}
return clist;
}
ts_bool cell_free(ts_cell* cell){
- if(cell->data!=NULL){
- if(cell->data->vertex!=NULL) free(cell->data->vertex);
- free(cell->data);
- }
+ if(cell->vertex!=NULL) free(cell->vertex);
free(cell);
return TS_SUCCESS;
}
@@ -48,22 +45,21 @@
}
-//TODO: not debugged at all!
inline ts_uint vertex_self_avoidance(ts_vesicle *vesicle, ts_vertex *vtx){
ts_uint cellidx;
ts_uint ncx, ncy,ncz;
ts_cell_list *clist=vesicle->clist;
- ncx=(ts_uint)((vtx->data->x-vesicle->cm[0])*clist->dcell+clist->shift);
- ncy=(ts_uint)((vtx->data->y-vesicle->cm[1])*clist->dcell+clist->shift);
- ncz=(ts_uint)((vtx->data->z-vesicle->cm[2])*clist->dcell+clist->shift);
+ ncx=(ts_uint)((vtx->x-vesicle->cm[0])*clist->dcell+clist->shift);
+ ncy=(ts_uint)((vtx->y-vesicle->cm[1])*clist->dcell+clist->shift);
+ ncz=(ts_uint)((vtx->z-vesicle->cm[2])*clist->dcell+clist->shift);
- if(ncx == clist->ncmax[0]-1 || ncx == 2){
+ if(ncx >= clist->ncmax[0]-1 || ncx <= 2){
fatal("Vesicle is positioned outside the cell covered area. Coordinate x is the problem.",1500);
}
- if(ncy == clist->ncmax[1]-1 || ncy == 2){
+ if(ncy >= clist->ncmax[1]-1 || ncy <= 2){
fatal("Vesicle is positioned outside the cell covered area. Coordinate y is the problem.",1500);
}
- if(ncz == clist->ncmax[2]-1 || ncz == 2){
+ if(ncz >= clist->ncmax[2]-1 || ncz <= 2){
fatal("Vesicle is positioned outside the cell covered area. Coordinate z is the problem.",1500);
}
cellidx=ncz+(ncy-1)*clist->ncmax[2] + (ncx-1)*clist->ncmax[2]*
@@ -72,32 +68,63 @@
}
-//TODO: looks ok, but debug anyway in the future
-ts_bool cell_add_vertex(ts_cell *cell, ts_vertex *vtx){
- cell->data->nvertex++;
- cell->data->vertex=(ts_vertex **)realloc(cell->data->vertex,cell->data->nvertex*sizeof(ts_vertex *));
- if(cell->data->vertex == NULL){
+inline ts_bool cell_add_vertex(ts_cell *cell, ts_vertex *vtx){
+ ts_uint i;
+ for(i=0;i<cell->nvertex;i++){
+ if(cell->vertex[i]==vtx){
+ //vertex is already in the cell!
+ //fprintf(stderr,"VTX in the cell!\n");
+ return TS_FAIL;
+ }
+ }
+ //fprintf(stderr,"VTX added to the cell!\n");
+ cell->nvertex++;
+ cell->vertex=(ts_vertex **)realloc(cell->vertex,cell->nvertex*sizeof(ts_vertex *));
+ if(cell->vertex == NULL){
fatal("Reallocation of memory failed during insertion of vertex in cell_add_vertex",3);
}
- cell->data->vertex[cell->data->nvertex-1]=vtx;
+ cell->vertex[cell->nvertex-1]=vtx;
+ vtx->cell=cell;
return TS_SUCCESS;
}
+inline ts_bool cell_remove_vertex(ts_cell *cell, ts_vertex *vtx){
+ ts_uint i,j=0;
+ for(i=0;i<cell->nvertex;i++){
+ if(cell->vertex[i]!=vtx){
+ cell->vertex[j]=cell->vertex[i];
+ j++;
+ }
+ }
+ if(j==i){
+ fatal("Vertex was not in the cell!",3);
+ }
+ //fprintf(stderr, "Vertex deleted from the cell!\n");
+
+/* resize memory. potentionally time consuming */
+ cell->nvertex--;
+ cell->vertex=(ts_vertex **)realloc(cell->vertex,cell->nvertex*sizeof(ts_vertex *));
+ if(vtx->neigh == NULL && vtx->neigh_no!=0)
+ if(cell->vertex == NULL){
+ fatal("Reallocation of memory failed during removal of vertex in cell_remove_vertex",3);
+ }
+ return TS_SUCCESS;
+}
ts_bool cell_list_cell_occupation_clear(ts_cell_list *clist){
ts_uint i;
for(i=0;i<clist->cellno;i++){
- if(clist->cell[i]->data->vertex != NULL){
- free(clist->cell[i]->data->vertex);
- clist->cell[i]->data->vertex=NULL;
+ if(clist->cell[i]->vertex != NULL){
+ free(clist->cell[i]->vertex);
+ clist->cell[i]->vertex=NULL;
}
- clist->cell[i]->data->nvertex=0;
+ clist->cell[i]->nvertex=0;
}
return TS_SUCCESS;
}
-// TODO: compiles ok, but it is completely untested and undebugged. It was debugged before rewrite, but this was long time ago.
-ts_bool cell_occupation_number_and_internal_proximity(ts_cell_list *clist, ts_uint cellidx, ts_vertex *vtx, ts_vertex *tvtx){
+
+ts_bool cell_occupation_number_and_internal_proximity(ts_cell_list *clist, ts_uint cellidx, ts_vertex *vtx){
ts_uint ncx,ncy,ncz,remainder,cell_occupation;
ts_uint i,j,k,l,neigh_cidx;
ts_double dist;
@@ -112,26 +139,32 @@
for(k=ncz-1;k<=ncz+1;k++){
neigh_cidx=k+(j-1)*clist->ncmax[2]+(i-1)*clist->ncmax[2]*clist->ncmax[1] -1;
// fprintf(stderr,"neigh_cell_index=%i\n",neigh_cidx);
- cell_occupation=clist->cell[neigh_cidx]->data->nvertex;
+ cell_occupation=clist->cell[neigh_cidx]->nvertex;
// fprintf(stderr, "cell_occupation=%i\n",cell_occupation);
if(cell_occupation>clist->max_occupancy){
fatal("Neighbouring cell occupation more than set max_occupancy value.",2000);
}
// Now we check whether we didn't come close to some other vertices in the same
// cell!
- if(cell_occupation>1){
+ if(cell_occupation>0){
for(l=0;l<cell_occupation;l++){
- if(clist->cell[neigh_cidx]->data->vertex[l]!=vtx){
+
+ //carefull with this checks!
+ if(clist->cell[neigh_cidx]->vertex[l]!=vtx){
// fprintf(stderr,"calling dist on vertex %i\n",l);
- dist=vtx_distance_sq(clist->cell[neigh_cidx]->data->vertex[l],tvtx);
- // fprintf(stderr,"dist was %f\n",dist);
- if(dist<1) return TS_FAIL;
+ dist=vtx_distance_sq(clist->cell[neigh_cidx]->vertex[l],vtx);
+
+// if(vtx->idx==1)
+// fprintf(stderr,"VTX(0) ima bliznji vertex z indeksom, %d, tipa %d \n", clist->cell[neigh_cidx]->vertex[l]->idx, clist->cell[neigh_cidx]->vertex[l]->id);
+// if(vtx->idx==0 && clist->cell[neigh_cidx]->vertex[l]->idx==0)
+// fprintf(stderr,"*** dist was %f\n",dist);
+
+ if(dist<=1.0 || (dist<=clist->dmin_interspecies && (clist->cell[neigh_cidx]->vertex[l]->id != vtx->id))) return TS_FAIL;
}
}
}
}
}
- }
-
+ }
return TS_SUCCESS;
}
--
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