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tsoc
openmm
Commits
61ea4d43
Commit
61ea4d43
authored
Aug 29, 2013
by
peastman
Browse files
Improved error checking in ForceField
parent
e59e6f93
Changes
1
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2 deletions
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-2
wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
+2
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wrappers/python/simtk/openmm/app/forcefield.py
View file @
61ea4d43
...
@@ -590,8 +590,8 @@ def _findMatchErrors(forcefield, res):
...
@@ -590,8 +590,8 @@ def _findMatchErrors(forcefield, res):
# Return an appropriate error message.
# Return an appropriate error message.
if
numBestMatchAtoms
==
numResidueAtoms
:
if
numBestMatchAtoms
==
numResidueAtoms
:
chain
Length
=
len
(
list
(
res
.
chain
.
residues
())
)
chain
Residues
=
list
(
res
.
chain
.
residues
())
if
chain
Length
>
1
and
(
res
.
index
==
0
or
res
.
index
==
chain
Length
-
1
):
if
len
(
chain
Residues
)
>
1
and
(
res
==
chainResidues
[
0
]
or
res
==
chain
Residues
[
-
1
]
):
return
'The set of atoms matches %s, but the bonds are different. Perhaps the chain is missing a terminal group?'
%
bestMatchName
return
'The set of atoms matches %s, but the bonds are different. Perhaps the chain is missing a terminal group?'
%
bestMatchName
return
'The set of atoms matches %s, but the bonds are different.'
%
bestMatchName
return
'The set of atoms matches %s, but the bonds are different.'
%
bestMatchName
if
bestMatchName
is
not
None
:
if
bestMatchName
is
not
None
:
...
...
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