From 8ed8fdb663089e2bc53fd537611a6b45a09cc502 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Sat, 30 Nov 2013 16:54:34 +0000
Subject: [PATCH] Seems to solve everything until bondflip
---
src/general.h | 24 ++++++++++++++++++------
1 files changed, 18 insertions(+), 6 deletions(-)
diff --git a/src/general.h b/src/general.h
index 2fe0ee2..03dcc1d 100644
--- a/src/general.h
+++ b/src/general.h
@@ -61,6 +61,11 @@
*/
#define TS_DOUBLE_DOUBLE
+/** @brief Constant defines the size by which vertex_list expands at once, so expansion is not needed each time new data arrives. Also
+ * vlist will be decreased by same steps.
+ */
+#define TS_VLIST_CHUNK 7
+
/** For the purpose of greater flexibility all data types used in the program
* shouldn't use standard C types, but should use types defined here.
* ts_int (uses int)
@@ -127,6 +132,7 @@
+
/** @brief Data structure of all data connected to a vertex
*
* ts_vertex holds the data for one single point (bead, vertex). To understand how to use it
@@ -136,8 +142,9 @@
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. */
+// ts_uint neigh_no; /**< The number of neighbours. */
+// struct ts_vertex **neigh; /**< The pointer that holds neigh_no pointers to this structure. */
+ struct ts_vertex_list *neigh;
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;
@@ -151,18 +158,19 @@
ts_double xk;
ts_double c;
ts_uint id;
- ts_double **Ylm;
ts_double projArea;
ts_double relR;
ts_double solAngle;
};
typedef struct ts_vertex ts_vertex;
-typedef struct {
+struct ts_vertex_list{
ts_uint n;
+ ts_uint list_size;
ts_vertex **vtx;
-} ts_vertex_list;
+};
+typedef struct ts_vertex_list ts_vertex_list;
struct ts_bond {
ts_uint idx;
@@ -170,6 +178,7 @@
ts_vertex *vtx2;
ts_double bond_length;
ts_double bond_length_dual;
+ ts_bool tainted;
};
typedef struct ts_bond ts_bond;
@@ -188,6 +197,7 @@
ts_double ynorm;
ts_double znorm;
ts_double area; // firstly needed for sh.c
+ ts_double volume; // firstly needed for sh.c
};
typedef struct ts_triangle ts_triangle;
@@ -216,9 +226,11 @@
typedef struct {
ts_uint l;
- ts_uint i;
ts_double **ulm;
+ ts_double **sumUlm2;
+ ts_uint N;
ts_double **co;
+ ts_double ***Ylmi;
} ts_spharm;
--
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