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tsoc
openmm
Commits
adb707e5
Commit
adb707e5
authored
Dec 16, 2015
by
Rafal P. Wiewiora
Browse files
PdbStructure passes element EP to PDBFile, rather than any extraParticleIdentifier
parent
89635b86
Changes
2
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2 changed files
with
4 additions
and
2 deletions
+4
-2
wrappers/python/simtk/openmm/app/internal/pdbstructure.py
wrappers/python/simtk/openmm/app/internal/pdbstructure.py
+3
-1
wrappers/python/simtk/openmm/app/pdbfile.py
wrappers/python/simtk/openmm/app/pdbfile.py
+1
-1
No files found.
wrappers/python/simtk/openmm/app/internal/pdbstructure.py
View file @
adb707e5
...
@@ -797,7 +797,9 @@ class Atom(object):
...
@@ -797,7 +797,9 @@ class Atom(object):
except
ValueError
:
self
.
formal_charge
=
None
except
ValueError
:
self
.
formal_charge
=
None
# figure out atom element
# figure out atom element
if
self
.
element_symbol
==
extraParticleIdentifier
:
if
self
.
element_symbol
==
extraParticleIdentifier
:
self
.
element
=
self
.
element_symbol
self
.
element
=
'EP'
elif
not
self
.
element_symbol
and
extraParticleIdentifier
is
None
:
self
.
element
=
'EP'
else
:
else
:
try
:
try
:
# Try to find a sensible element symbol from columns 76-77
# Try to find a sensible element symbol from columns 76-77
...
...
wrappers/python/simtk/openmm/app/pdbfile.py
View file @
adb707e5
...
@@ -108,7 +108,7 @@ class PDBFile(object):
...
@@ -108,7 +108,7 @@ class PDBFile(object):
atomName
=
atomReplacements
[
atomName
]
atomName
=
atomReplacements
[
atomName
]
atomName
=
atomName
.
strip
()
atomName
=
atomName
.
strip
()
element
=
atom
.
element
element
=
atom
.
element
if
element
==
extraParticleIdentifier
:
if
element
==
'EP'
:
element
=
None
element
=
None
elif
element
is
None
:
elif
element
is
None
:
# Try to guess the element.
# Try to guess the element.
...
...
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