From a10dd5c18fbf0b6d5746827f7a9ebfc078563d4a Mon Sep 17 00:00:00 2001
From: Samo Penic <samo@andromeda>
Date: Sun, 28 Nov 2010 13:56:21 +0000
Subject: [PATCH] The vertex is complete... Bond is in first version.
---
src/general.h | 73 +++++++++++++++++++++++++-----------
1 files changed, 51 insertions(+), 22 deletions(-)
diff --git a/src/general.h b/src/general.h
index 5b4b491..1d1371e 100644
--- a/src/general.h
+++ b/src/general.h
@@ -111,27 +111,34 @@
/** @brief Data structure of all data connected to a vertex
*
- * ts_vertex holds the data for one single point (bead, vertex) in the space. To understand how to use it
+ * ts_vertex_data holds the data for one single point (bead, vertex). To understand how to use it
* here is a detailed description of the fields in the data structure. */
-struct ts_vertex {
- ts_uint idx; /**< Represents index of the vertex point. Should become obsolete in C. */
- ts_double x; /**< The x coordinate of vertex. */
+struct ts_vertex_data {
+ ts_uint idx; /**< Represents index of the vertex point. Should become obsolete, since it is also present in ts_vertex structure. */
+ ts_double x; /**< The x coordinate of vertex. */
ts_double y; /**< The y coordinate of vertex. */
ts_double z; /**< The z coordinate of vertex. */
ts_uint neigh_no; /**< The number of neighbours. */
- struct ts_vertex ***neigh; /**< The pointer that holds neigh_no pointers to this structure. Careful when using pointers to pointers! Also developers do mistakes here. */
- ts_double *bond_length;
- ts_double *bond_length_dual;
+ struct ts_vertex **neigh; /**< The pointer that holds neigh_no pointers to this structure. */
+ ts_double *bond_length; /**< Obsolete! The bond lenght is moved to ts_bond */
+ ts_double *bond_length_dual; /**< Obsolete! Bond length in dual lattice is moved to ts_bond! */
ts_double curvature;
ts_double energy;
ts_double energy_h;
ts_uint tristar_no;
- struct ts_triangle ***tristar;
- struct ts_bond ***bond;
- struct ts_cell *cell;
+ struct ts_triangle **tristar; /**< The list of triangles this vertex belongs to. This is an array of pointers to ts_triangle structure of tristar_no length */
+ ts_uint bond_no;
+ struct ts_bond **bond; /**< Array of pointers of lenght bond_no that stores information on bonds. */
+ struct ts_cell *cell; /**< Which cell do we belong to? */
ts_double xk;
ts_double c;
ts_uint id;
+};
+typedef struct ts_vertex_data ts_vertex_data;
+
+struct ts_vertex {
+ ts_uint idx;
+ ts_vertex_data *data;
};
typedef struct ts_vertex ts_vertex;
@@ -142,15 +149,28 @@
} ts_vertex_list;
-/** ts_bond is a structure that describes a bond */
+/** ts_bond_data is a structure that describes a bond */
typedef struct {
ts_vertex *vtx1;
ts_vertex *vtx2;
ts_double bond_length;
ts_double bond_length_dual;
-} ts_bond;
+} ts_bond_data;
-struct ts_triangle {
+struct ts_bond {
+ ts_uint idx;
+ ts_bond_data *data;
+};
+typedef struct ts_bond ts_bond;
+
+struct ts_bond_list {
+ ts_uint n;
+ ts_bond **bond;
+};
+typedef struct ts_bond_list ts_bond_list;
+
+/** ts_triangle_data is a structure that describes a triangle */
+struct ts_triangle_data {
ts_uint idx;
ts_vertex *vertex[3];
ts_uint neigh_no;
@@ -160,7 +180,19 @@
ts_double znorm;
};
+typedef struct ts_triangle_data ts_triangle_data;
+
+struct ts_triangle {
+ ts_uint idx;
+ ts_triangle_data *data;
+};
typedef struct ts_triangle ts_triangle;
+
+struct ts_triangle_list{
+ ts_uint n;
+ ts_triangle **tria;
+};
+
typedef struct ts_cell {
ts_uint idx;
@@ -169,15 +201,11 @@
} ts_cell;
typedef struct {
- ts_vertex **vlist;
- ts_bond **blist;
- ts_triangle **tlist;
- ts_cell **clist;
+ ts_vertex *vlist;
+ ts_bond *blist;
+ ts_triangle *tlist;
+ ts_cell *clist;
ts_uint nshell;
- ts_uint nvertex;
- ts_uint nbond;
- ts_uint ntria;
- ts_cell ncell;
ts_double dcell;
ts_double shift;
ts_double max_occupancy;
@@ -211,6 +239,7 @@
//ts_uint ts_fprintf(FILE *fd, char *fmt, va_list ap);
-#define VTX(vlist,n) &(vlist->vtx[n])
+#define VTX(n) &(vlist->vtx[n])
+#define VTX_DATA(n) vlist->vtx[n].data
#endif
--
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