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schwede
openstructure
Commits
c6cbe911
Commit
c6cbe911
authored
Jan 6, 2011
by
Marco Biasini
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improve calculation of reduced potential on views
parent
d484a15a
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2 changed files
modules/qa/src/reduced_potential.cc
+1
-1
1 addition, 1 deletion
modules/qa/src/reduced_potential.cc
modules/qa/src/reduced_statistics.cc
+3
-3
3 additions, 3 deletions
modules/qa/src/reduced_statistics.cc
with
4 additions
and
4 deletions
modules/qa/src/reduced_potential.cc
+
1
−
1
View file @
c6cbe911
...
...
@@ -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
();
}
...
...
...
...
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modules/qa/src/reduced_statistics.cc
+
3
−
3
View file @
c6cbe911
...
...
@@ -144,7 +144,7 @@ void ReducedStatistics::Extract(mol::EntityView ent)
<<
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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