From 142a67fe82b830e5c7816914afa62445959c87ca Mon Sep 17 00:00:00 2001 From: Samo Penic <samo.penic@fe.uni-lj.si> Date: Tue, 05 Nov 2013 14:04:21 +0000 Subject: [PATCH] changes in bondflip call. No need to bondflip all the bonds, but only as many bonds as there are vertices. Also, rnvec seems to be not needed for bondflip, so it is commented out --- src/general.h | 7 +++++-- 1 files changed, 5 insertions(+), 2 deletions(-) diff --git a/src/general.h b/src/general.h index 2fe0ee2..f3328f6 100644 --- a/src/general.h +++ b/src/general.h @@ -151,7 +151,6 @@ ts_double xk; ts_double c; ts_uint id; - ts_double **Ylm; ts_double projArea; ts_double relR; ts_double solAngle; @@ -170,6 +169,7 @@ ts_vertex *vtx2; ts_double bond_length; ts_double bond_length_dual; + ts_bool tainted; }; typedef struct ts_bond ts_bond; @@ -188,6 +188,7 @@ 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 +217,11 @@ 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; -- Gitblit v1.9.3