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schwede
openstructure
Commits
eb31a11c
Commit
eb31a11c
authored
12 years ago
by
Valerio Mariani
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Bonds included in filtered structure
parent
357aadf9
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modules/mol/alg/src/filter_clashes.cc
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modules/mol/alg/src/filter_clashes.cc
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modules/mol/alg/src/filter_clashes.cc
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View file @
eb31a11c
...
@@ -502,6 +502,7 @@ EntityView CheckStereoChemistry(const EntityView& ent, const StereoChemicalParam
...
@@ -502,6 +502,7 @@ EntityView CheckStereoChemistry(const EntityView& ent, const StereoChemicalParam
}
}
std
::
cout
<<
"Average Z-Score angle widths: "
<<
std
::
fixed
<<
std
::
setprecision
(
5
)
<<
avg_zscore_angles
<<
std
::
endl
;
std
::
cout
<<
"Average Z-Score angle widths: "
<<
std
::
fixed
<<
std
::
setprecision
(
5
)
<<
avg_zscore_angles
<<
std
::
endl
;
std
::
cout
<<
"Angles outside of tolerance range: "
<<
bad_angle_count
<<
" out of "
<<
angle_count
<<
std
::
endl
;
std
::
cout
<<
"Angles outside of tolerance range: "
<<
bad_angle_count
<<
" out of "
<<
angle_count
<<
std
::
endl
;
filtered
.
AddAllInclusiveBonds
();
return
filtered
;
return
filtered
;
}
}
...
@@ -608,6 +609,7 @@ EntityView FilterClashes(const EntityView& ent, const ClashingDistances& min_dis
...
@@ -608,6 +609,7 @@ EntityView FilterClashes(const EntityView& ent, const ClashingDistances& min_dis
}
}
std
::
cout
<<
bad_distance_count
<<
" non-bonded short-range distances shorter than tolerance distance"
<<
std
::
endl
;
std
::
cout
<<
bad_distance_count
<<
" non-bonded short-range distances shorter than tolerance distance"
<<
std
::
endl
;
std
::
cout
<<
"Distances shorter than tolerance are on average shorter by: "
<<
std
::
fixed
<<
std
::
setprecision
(
5
)
<<
average_offset
<<
std
::
endl
;
std
::
cout
<<
"Distances shorter than tolerance are on average shorter by: "
<<
std
::
fixed
<<
std
::
setprecision
(
5
)
<<
average_offset
<<
std
::
endl
;
filtered
.
AddAllInclusiveBonds
();
return
filtered
;
return
filtered
;
}
}
...
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