From c6cbe911146f04c697889401932bccb81e981c4b Mon Sep 17 00:00:00 2001
From: Marco Biasini <marco.biasini@unibas.ch>
Date: Thu, 6 Jan 2011 19:32:14 +0100
Subject: [PATCH] improve calculation of reduced potential on views
---
modules/qa/src/reduced_potential.cc | 2 +-
modules/qa/src/reduced_statistics.cc | 6 +++---
2 files changed, 4 insertions(+), 4 deletions(-)
diff --git a/modules/qa/src/reduced_potential.cc b/modules/qa/src/reduced_potential.cc
index 1799c18e4..b6c308e0c 100644
--- a/modules/qa/src/reduced_potential.cc
+++ b/modules/qa/src/reduced_potential.cc
@@ -144,7 +144,7 @@ Real ReducedPotential::GetTotalEnergy(ost::mol::EntityHandle ent, bool norm)
Real ReducedPotential::GetTotalEnergy(ost::mol::EntityView ent, bool norm)
{
- ReducedEnergiesCalc calc(opts_, energies_, ent, norm);
+ ReducedEnergiesCalc calc(opts_, energies_, ent.GetHandle(), norm);
ent.Apply(calc);
return calc.GetEnergy();
}
diff --git a/modules/qa/src/reduced_statistics.cc b/modules/qa/src/reduced_statistics.cc
index 723fe29f9..3a75afe84 100644
--- a/modules/qa/src/reduced_statistics.cc
+++ b/modules/qa/src/reduced_statistics.cc
@@ -129,7 +129,7 @@ void ReducedStatistics::Extract(mol::EntityHandle ent)
if (ent.GetChainCount()!=1) {
std::stringstream ss;
ss << "Expected exactly one chain, but entity has "
- << ent.GetChainCount() << "chains";
+ << ent.GetChainCount() << " chains";
throw std::runtime_error(ss.str());
}
ReducedStatExtractor extractor(opts_, histo_, ent);
@@ -141,10 +141,10 @@ void ReducedStatistics::Extract(mol::EntityView ent)
if (ent.GetChainCount()!=1) {
std::stringstream ss;
ss << "Expected exactly one chain, but entity has "
- << ent.GetChainCount() << "chains";
+ << ent.GetChainCount() << " chains";
throw std::runtime_error(ss.str());
}
- ReducedStatExtractor extractor(opts_, histo_, ent);
+ ReducedStatExtractor extractor(opts_, histo_, ent.GetHandle());
ent.Apply(extractor);
}
--
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