From f977e8fe32b6a1a2ae85662ab35fd7c9f647cc3e Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Mon, 02 Jul 2018 10:50:58 +0000
Subject: [PATCH] Added a funciton that calculates everything needed for spherical harmonics
---
src/vertex.c | 102 ++++++++++++++++++++++++++++++++++++++++++++++++--
1 files changed, 97 insertions(+), 5 deletions(-)
diff --git a/src/vertex.c b/src/vertex.c
index 4a6aeb9..59a6419 100644
--- a/src/vertex.c
+++ b/src/vertex.c
@@ -1,3 +1,4 @@
+/* vim: set ts=4 sts=4 sw=4 noet : */
#include<stdlib.h>
#include<math.h>
#include<string.h>
@@ -5,6 +6,14 @@
#include "vertex.h"
#include "bond.h"
#include<stdio.h>
+
+ts_bool vertex_list_assign_id(ts_vertex_list *vlist, ts_uint id){
+ ts_uint i;
+ for(i=0;i<vlist->n;i++){
+ vlist->vtx[i]->id = id;
+ }
+ return TS_SUCCESS;
+}
ts_vertex_list *init_vertex_list(ts_uint N){
ts_int i;
@@ -23,6 +32,17 @@
for(i=0;i<N;i++) {
vlist->vtx[i]=(ts_vertex *)calloc(1,sizeof(ts_vertex));
vlist->vtx[i]->idx=i;
+
+ /* initialize Ylm for spherical hamonics DONE in sh.c */
+/* for(i=0;i<l;i++){
+ vlist->vtx[i]->Ylm[i]=(ts_double **)calloc(2*i+1,sizeof(ts_double *));
+ for(j=0;j<(2*i+1);j++){
+ clist->vtx[i]->Ylm[i][j]=(ts_double *)calloc(sizeof(ts_double));
+ }
+ }
+*/
+
+
}
vlist->n=N;
return vlist;
@@ -63,20 +83,23 @@
/* remove it from the list while shifting remaining neighbours up */
ts_uint i,j=0;
for(i=0;i<vtx->neigh_no;i++){
+// fprintf(stderr,"neigh_addr=%ld\n", (long)vtx->neigh[i]);
if(vtx->neigh[i]!=nvtx){
vtx->neigh[j]=vtx->neigh[i];
j++;
}
}
+// fprintf(stderr,"remove_neighbour: vtx1_addr=%ld, vtx2_addr=%ld\n",(long)vtx,(long)nvtx);
/* resize memory. potentionally time consuming */
vtx->neigh_no--;
vtx->neigh=(ts_vertex **)realloc(vtx->neigh,vtx->neigh_no*sizeof(ts_vertex *));
if(vtx->neigh == NULL && vtx->neigh_no!=0)
- fatal("Reallocation of memory failed during removal of vertex neighbour in vtx_remove_neighbour",100);
-
+ fatal("(1) Reallocation of memory failed during removal of vertex neighbour in vtx_remove_neighbour",100);
+//fprintf(stderr,"first alloc");
/* repeat for the neighbour */
/* find a neighbour */
/* remove it from the list while shifting remaining neighbours up */
+ j=0;
for(i=0;i<nvtx->neigh_no;i++){
if(nvtx->neigh[i]!=vtx){
nvtx->neigh[j]=nvtx->neigh[i];
@@ -84,10 +107,12 @@
}
}
/* resize memory. potentionally time consuming. */
+// fprintf(stderr,"Neigbours=%d\n",nvtx->neigh_no);
nvtx->neigh_no--;
- nvtx->neigh=(ts_vertex **)realloc(nvtx->neigh,nvtx->neigh_no*sizeof(ts_vertex *));
+ nvtx->neigh=(ts_vertex **)realloc(nvtx->neigh,nvtx->neigh_no*sizeof(ts_vertex *));
+// fprintf(stderr,"Neigbours=%d\n",nvtx->neigh_no);
if(nvtx->neigh == NULL && nvtx->neigh_no!=0)
- fatal("Reallocation of memory failed during removal of vertex neighbour in vtx_remove_neighbour",100);
+ fatal("(2) Reallocation of memory failed during removal of vertex neighbour in vtx_remove_neighbour",100);
return TS_SUCCESS;
}
@@ -99,11 +124,14 @@
bond=bond_add(blist,vtx1,vtx2);
if(bond==NULL) return TS_FAIL;
vtx1->bond_no++;
+ vtx2->bond_no++;
// vtx2->data->bond_no++;
vtx1->bond=(ts_bond **)realloc(vtx1->bond, vtx1->bond_no*sizeof(ts_bond *));
+ vtx2->bond=(ts_bond **)realloc(vtx2->bond, vtx2->bond_no*sizeof(ts_bond *));
// vtx2->data->bond=(ts_bond **)realloc(vtx2->data->bond, vtx2->data->bond_no*sizeof(ts_bond *));
vtx1->bond[vtx1->bond_no-1]=bond;
+ vtx2->bond[vtx2->bond_no-1]=bond;
// vtx2->ata->bond[vtx2->data->bond_no-1]=bond;
return TS_SUCCESS;
}
@@ -111,6 +139,7 @@
ts_bool vtx_add_cneighbour(ts_bond_list *blist, ts_vertex *vtx1, ts_vertex *vtx2){
ts_bool retval;
retval=vtx_add_neighbour(vtx1,vtx2);
+ // retval=vtx_add_neighbour(vtx2,vtx1);
if(retval==TS_SUCCESS)
retval=vtx_add_bond(blist,vtx1,vtx2);
return retval;
@@ -131,7 +160,6 @@
if(vtx->neigh!=NULL) free(vtx->neigh);
if(vtx->tristar!=NULL) free(vtx->tristar);
if(vtx->bond!=NULL) free(vtx->bond);
-
free(vtx);
return TS_SUCCESS;
}
@@ -172,6 +200,19 @@
return TS_SUCCESS;
}
+/** Calculates the triple product of vectors defined by vertices vtx1, vtx2 and vtx3, ($\mathrm{vtx}_1\cdot(\mathrm{vtx}_2\cross\mathrm{vtx}_3$):
+ * \begin{vmatrix}
+ * x_1 & y_1 & z_1 \\
+ * x_2-x_1 & y_2-y_1 & z_2-z_1\\
+ * x_3-x_1 & y_3-y_1 & z_3-z_1\\
+ * \end{vmatrix}
+ * where the vertices coordinates are denoted by corresponding vertex index number. Function is used to determine the orientation of area formed by triangle formed by the three given vertices.
+ *
+ * @param vtx1 is first vertex, according to which the orientation is calculated
+ * @param vtx2 is the second vertex
+ * @param vtx3 is the third vertex
+ * @returns directionality of the area of the triangle formed by vertices vtx1, vtx2 and vtx3. It is positive if vtx1, vtx2 and vtx3 are oriented counter-clockwise.
+*/
inline ts_double vtx_direct(ts_vertex *vtx1, ts_vertex *vtx2, ts_vertex *vtx3){
ts_double dX2=vtx2->x-vtx1->x;
ts_double dY2=vtx2->y-vtx1->y;
@@ -197,6 +238,57 @@
}
+/* Insert neighbour is a function that is required in bondflip. It inserts a
+ * neighbour exactly in the right place. */
+inline ts_bool vtx_insert_neighbour(ts_vertex *vtx, ts_vertex *nvtx, ts_vertex *vtxm){
+//nvtx is a vertex that is to be inserted after vtxm!
+ ts_uint i,j,midx;
+ vtx->neigh_no++;
+ if(vtxm==NULL || nvtx==NULL || vtx==NULL)
+ fatal("vertex_insert_neighbour: one of pointers has been zero.. Cannot proceed.",3);
+ //We need to reallocate space! The pointer *neight must be zero if not having neighbours jey (if neigh_no was 0 at thime of calling
+ vtx->neigh=realloc(vtx->neigh,vtx->neigh_no*sizeof(ts_vertex *));
+ if(vtx->neigh == NULL){
+ fatal("Reallocation of memory failed during insertion of vertex neighbour in vertex_insert_neighbour",3);
+ }
+ midx=0;
+ for(i=0;i<vtx->neigh_no-1;i++) if(vtx->neigh[i]==vtxm) {midx=i; break;}
+ // fprintf(stderr,"midx=%d, vseh=%d\n",midx,vtx->neigh_no-2);
+ if(midx==vtx->neigh_no-2) {
+ vtx->neigh[vtx->neigh_no-1]=nvtx;
+ } else {
+ for(j=vtx->neigh_no-2;j>midx;j--) {
+ vtx->neigh[j+1]=vtx->neigh[j];
+// vtx->bond_length[j+1]=vtx->bond_length[j];
+// vtx->bond_length_dual[j+1]=vtx->bond_length_dual[j];
+ }
+ vtx->neigh[midx+1]=nvtx;
+ }
+ return TS_SUCCESS;
+}
+
+
+/* vtx remove tristar is required in bondflip. */
+/* TODO: Check whether it is important to keep the numbering of tristar
+ * elements in some order or not! */
+inline ts_bool vtx_remove_tristar(ts_vertex *vtx, ts_triangle *tristar){
+ ts_uint i,j=0;
+ for(i=0;i<vtx->tristar_no;i++){
+ if(vtx->tristar[i]!=tristar){
+ vtx->tristar[j]=vtx->tristar[i];
+ j++;
+ }
+ }
+ vtx->tristar_no--;
+ vtx->tristar=realloc(vtx->tristar,vtx->tristar_no*sizeof(ts_triangle *));
+ if(vtx->neigh == NULL){
+ fatal("Reallocation of memory failed during insertion of vertex neighbour in vertex_add_neighbour",3);
+ }
+ return TS_SUCCESS;
+}
+
+
+
/* ****************************************************************** */
/* ***** New vertex copy operations. Inherently they are slow. ***** */
/* ****************************************************************** */
--
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