From 01d87137bd3f6459388e03a7b076c6f567022030 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo@CAE-linux.(none)>
Date: Sun, 06 Apr 2014 07:25:20 +0000
Subject: [PATCH] Gyration tensor calculations
---
src/general.h | 10 +++++++---
1 files changed, 7 insertions(+), 3 deletions(-)
diff --git a/src/general.h b/src/general.h
index 26e8b55..e47ef1c 100644
--- a/src/general.h
+++ b/src/general.h
@@ -48,6 +48,8 @@
/* CONSTANTS */
+#define TS_ID_FILAMENT 1
+
/* DATA TYPES */
/** @brief Sets the default datatype for ts_double
*
@@ -166,10 +168,11 @@
ts_uint idx;
ts_vertex *vtx1;
ts_vertex *vtx2;
- ts_double bond_length;
- ts_double bond_length_dual;
- ts_bool tainted;
+ ts_double bond_length;
+ ts_double bond_length_dual;
+ ts_bool tainted; //TODO: remove
ts_double energy;
+ ts_double x,y,z;
};
typedef struct ts_bond ts_bond;
@@ -212,6 +215,7 @@
ts_double dcell;
ts_double shift;
ts_double max_occupancy;
+ ts_double dmin_interspecies;
} ts_cell_list;
--
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