From 8bb52584c96e66d5c850d97f26efbfe5d9ec71bd Mon Sep 17 00:00:00 2001
From: Gabriel Studer <schdaude@localhost.localdomain>
Date: Sun, 24 Nov 2013 02:21:41 +0100
Subject: [PATCH] requires geometric mean to calculate proper covariance matrix
---
modules/mol/base/src/bounding_box.cc | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/modules/mol/base/src/bounding_box.cc b/modules/mol/base/src/bounding_box.cc
index 4b3e46d35..4b70f7817 100644
--- a/modules/mol/base/src/bounding_box.cc
+++ b/modules/mol/base/src/bounding_box.cc
@@ -36,7 +36,7 @@ public:
PrincipalAxisCalc(const EntityHandle& ent):
natoms_(ent.GetAtomCount())
{
- mean_=ent.GetBounds().GetCenter();
+ mean_=ent.GetCenterOfAtoms();
cov_.setZero();
}
PrincipalAxisCalc(const AtomHandleList& atoms):
@@ -55,7 +55,7 @@ public:
PrincipalAxisCalc(const EntityView& ent):
natoms_(ent.GetAtomCount())
{
- mean_=ent.GetBounds().GetCenter();
+ mean_=ent.GetCenterOfAtoms();
cov_.setZero();
}
virtual bool VisitAtom(const AtomHandle& atom)
--
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