From e30d080c5de249d4e88c2772f322e70981168b04 Mon Sep 17 00:00:00 2001
From: Marco Biasini <marco.biasini@unibas.ch>
Date: Tue, 4 Jan 2011 10:29:08 +0100
Subject: [PATCH] expose StericEnergy to the outside world
---
modules/qa/src/clash_score.cc | 34 +++++++++++++++++-----------------
modules/qa/src/clash_score.hh | 5 ++++-
2 files changed, 21 insertions(+), 18 deletions(-)
diff --git a/modules/qa/src/clash_score.cc b/modules/qa/src/clash_score.cc
index d05a4e3fe..852260660 100644
--- a/modules/qa/src/clash_score.cc
+++ b/modules/qa/src/clash_score.cc
@@ -24,23 +24,6 @@ namespace ost { namespace qa {
namespace {
-Real StericEnergy(const geom::Vec3& pos1, Real r1,
- const geom::Vec3& pos2, Real r2)
-{
- geom::Vec3 d=pos1-pos2;
- // delay calculation of square root as long as possible. It is only needed
- // in the rare case when 0.8254*rr <= d <= rr
- Real distance_sqr=geom::Length2(d);
- Real rr=r1+r2;
- if (distance_sqr>rr*rr) {
- return 0.0;
- }
- if (distance_sqr<0.8254*0.8254*rr*rr) {
- return 10.0;
- }
- return 57.273*(1.0-sqrt(distance_sqr)/rr);
-}
-
template <typename T, typename I>
Real do_clash_score(const T& ent_a, const mol::EntityView& ent_b)
{
@@ -61,6 +44,23 @@ Real do_clash_score(const T& ent_a, const mol::EntityView& ent_b)
}
+Real StericEnergy(const geom::Vec3& pos1, Real r1,
+ const geom::Vec3& pos2, Real r2)
+{
+ geom::Vec3 d=pos1-pos2;
+ // delay calculation of square root as long as possible. It is only needed
+ // in the rare case when 0.8254*rr <= d <= rr
+ Real distance_sqr=geom::Length2(d);
+ Real rr=r1+r2;
+ if (distance_sqr>rr*rr) {
+ return 0.0;
+ }
+ if (distance_sqr<0.8254*0.8254*rr*rr) {
+ return 10.0;
+ }
+ return 57.273*(1.0-sqrt(distance_sqr)/rr);
+}
+
Real ClashScore(const mol::EntityView& ent_a, const mol::EntityView& ent_b)
{
return do_clash_score<mol::EntityView, mol::AtomViewIter>(ent_a, ent_b);
diff --git a/modules/qa/src/clash_score.hh b/modules/qa/src/clash_score.hh
index 15b0994ce..bbf73a10a 100644
--- a/modules/qa/src/clash_score.hh
+++ b/modules/qa/src/clash_score.hh
@@ -52,7 +52,10 @@ Real DLLEXPORT_OST_QA ClashScore(const mol::EntityHandle& ent_a,
/// \sa \ref the_hammer.py "The Hammer Example"
Real DLLEXPORT_OST_QA ClashScore(const mol::AtomHandle& atom,
const mol::EntityView& ent_b);
-
+
+/// \brief calculate steric energy of two atoms
+Real DLLEXPORT_OST_QA StericEnergy(const geom::Vec3& pos1, Real r1,
+ const geom::Vec3& pos2, Real r2);
//@}
/// \example the_hammer.py
--
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