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tsoc
openmm
Commits
f07ac7bd
Commit
f07ac7bd
authored
Nov 05, 2015
by
Robert McGibbon
Browse files
Fix some of the return values
parent
8e6bae8b
Changes
8
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8 changed files
with
14 additions
and
11 deletions
+14
-11
wrappers/python/simtk/openmm/app/amberprmtopfile.py
wrappers/python/simtk/openmm/app/amberprmtopfile.py
+1
-0
wrappers/python/simtk/openmm/app/charmmparameterset.py
wrappers/python/simtk/openmm/app/charmmparameterset.py
+0
-4
wrappers/python/simtk/openmm/app/charmmpsffile.py
wrappers/python/simtk/openmm/app/charmmpsffile.py
+2
-2
wrappers/python/simtk/openmm/app/element.py
wrappers/python/simtk/openmm/app/element.py
+1
-1
wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
+3
-2
wrappers/python/simtk/openmm/app/gromacstopfile.py
wrappers/python/simtk/openmm/app/gromacstopfile.py
+1
-0
wrappers/python/simtk/openmm/app/modeller.py
wrappers/python/simtk/openmm/app/modeller.py
+2
-1
wrappers/python/simtk/openmm/app/topology.py
wrappers/python/simtk/openmm/app/topology.py
+4
-1
No files found.
wrappers/python/simtk/openmm/app/amberprmtopfile.py
View file @
f07ac7bd
...
@@ -195,6 +195,7 @@ class AmberPrmtopFile(object):
...
@@ -195,6 +195,7 @@ class AmberPrmtopFile(object):
Returns
Returns
-------
-------
System
the newly created System
the newly created System
"""
"""
if
self
.
_prmtop
.
chamber
:
if
self
.
_prmtop
.
chamber
:
...
...
wrappers/python/simtk/openmm/app/charmmparameterset.py
View file @
f07ac7bd
...
@@ -613,10 +613,6 @@ class CharmmParameterSet(object):
...
@@ -613,10 +613,6 @@ class CharmmParameterSet(object):
Example
Example
-------
-------
>>> params = CharmmParameterSet('charmm.prm').condense()
>>> params = CharmmParameterSet('charmm.prm').condense()
Returns
-------
self
"""
"""
# First scan through all of the bond types
# First scan through all of the bond types
self
.
_condense_types
(
self
.
bond_types
)
self
.
_condense_types
(
self
.
bond_types
)
...
...
wrappers/python/simtk/openmm/app/charmmpsffile.py
View file @
f07ac7bd
...
@@ -417,9 +417,9 @@ class CharmmPsfFile(object):
...
@@ -417,9 +417,9 @@ class CharmmPsfFile(object):
Returns
Returns
--------
--------
title :
str
str
The label of the PSF section we are parsing
The label of the PSF section we are parsing
pointers :
int/tuple of ints
int/tuple of ints
If one pointer is set, pointers is simply the integer that is
If one pointer is set, pointers is simply the integer that is
value of that pointer. Otherwise it is a tuple with every pointer
value of that pointer. Otherwise it is a tuple with every pointer
value defined in the first line
value defined in the first line
...
...
wrappers/python/simtk/openmm/app/element.py
View file @
f07ac7bd
...
@@ -120,7 +120,7 @@ class Element(object):
...
@@ -120,7 +120,7 @@ class Element(object):
Returns
Returns
-------
-------
element :
Element
Element
The element whose atomic mass is closest to the input mass
The element whose atomic mass is closest to the input mass
"""
"""
# Assume masses are in daltons if they are not units
# Assume masses are in daltons if they are not units
...
...
wrappers/python/simtk/openmm/app/forcefield.py
View file @
f07ac7bd
...
@@ -678,8 +678,9 @@ def _matchResidue(res, template, bondedToAtom):
...
@@ -678,8 +678,9 @@ def _matchResidue(res, template, bondedToAtom):
Returns
Returns
-------
-------
a list specifying which atom of the template each atom of the residue corresponds to,
list
or None if it does not match the template
a list specifying which atom of the template each atom of the residue
corresponds to, or None if it does not match the template
"""
"""
atoms
=
list
(
res
.
atoms
())
atoms
=
list
(
res
.
atoms
())
if
len
(
atoms
)
!=
len
(
template
.
atoms
):
if
len
(
atoms
)
!=
len
(
template
.
atoms
):
...
...
wrappers/python/simtk/openmm/app/gromacstopfile.py
View file @
f07ac7bd
...
@@ -580,6 +580,7 @@ class GromacsTopFile(object):
...
@@ -580,6 +580,7 @@ class GromacsTopFile(object):
Returns
Returns
-------
-------
System
the newly created System
the newly created System
"""
"""
# Create the System.
# Create the System.
...
...
wrappers/python/simtk/openmm/app/modeller.py
View file @
f07ac7bd
...
@@ -12,7 +12,7 @@ Contributors:
...
@@ -12,7 +12,7 @@ Contributors:
Permission is hereby granted, free of charge, to any person obtaining a
Permission is hereby granted, free of charge, to any person obtaining a
copy of this software and associated documentation files (the "Software"),
copy of this software and associated documentation files (the "Software"),
to deal in the Software without restriction, including without limitation
to deal in the Software without restric
sRe
tion, including without limitation
the rights to use, copy, modify, merge, publish, distribute, sublicense,
the rights to use, copy, modify, merge, publish, distribute, sublicense,
and/or sell copies of the Software, and to permit persons to whom the
and/or sell copies of the Software, and to permit persons to whom the
Software is furnished to do so, subject to the following conditions:
Software is furnished to do so, subject to the following conditions:
...
@@ -653,6 +653,7 @@ class Modeller(object):
...
@@ -653,6 +653,7 @@ class Modeller(object):
Returns
Returns
-------
-------
list
a list of what variant was actually selected for each residue,
a list of what variant was actually selected for each residue,
in the same format as the variants param
in the same format as the variants param
"""
"""
...
...
wrappers/python/simtk/openmm/app/topology.py
View file @
f07ac7bd
...
@@ -97,6 +97,7 @@ class Topology(object):
...
@@ -97,6 +97,7 @@ class Topology(object):
Returns
Returns
-------
-------
Chain
the newly created Chain
the newly created Chain
"""
"""
if
id
is
None
:
if
id
is
None
:
...
@@ -120,7 +121,8 @@ class Topology(object):
...
@@ -120,7 +121,8 @@ class Topology(object):
Returns
Returns
-------
-------
the newly created Resid
Residue
the newly created Residue
"""
"""
if
id
is
None
:
if
id
is
None
:
id
=
str
(
self
.
_numResidues
+
1
)
id
=
str
(
self
.
_numResidues
+
1
)
...
@@ -146,6 +148,7 @@ class Topology(object):
...
@@ -146,6 +148,7 @@ class Topology(object):
Returns
Returns
-------
-------
Atom
the newly created Atom
the newly created Atom
"""
"""
if
id
is
None
:
if
id
is
None
:
...
...
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