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tsoc
openmm
Commits
1db3314e
"platforms/opencl/vscode:/vscode.git/clone" did not exist on "e16875960d1dea1f2dfcfc807bb43803e98b5dd4"
Commit
1db3314e
authored
Nov 11, 2015
by
Robert McGibbon
Browse files
Code review -- Python docstring fixes
parent
a1953312
Changes
5
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5 changed files
with
23 additions
and
44 deletions
+23
-44
wrappers/python/simtk/openmm/app/checkpointreporter.py
wrappers/python/simtk/openmm/app/checkpointreporter.py
+5
-10
wrappers/python/simtk/openmm/app/dcdreporter.py
wrappers/python/simtk/openmm/app/dcdreporter.py
+5
-10
wrappers/python/simtk/openmm/app/modeller.py
wrappers/python/simtk/openmm/app/modeller.py
+3
-4
wrappers/python/simtk/openmm/app/pdbreporter.py
wrappers/python/simtk/openmm/app/pdbreporter.py
+5
-10
wrappers/python/simtk/openmm/app/statedatareporter.py
wrappers/python/simtk/openmm/app/statedatareporter.py
+5
-10
No files found.
wrappers/python/simtk/openmm/app/checkpointreporter.py
View file @
1db3314e
...
@@ -97,16 +97,11 @@ class CheckpointReporter(object):
...
@@ -97,16 +97,11 @@ class CheckpointReporter(object):
Returns
Returns
-------
-------
int
tuple
The number of steps until the
A five element tuple. The first element is the number of steps
bool
until the next report. The remaining elements specify whether
Requires positions
that report will require positions, velocities, forces, and
bool
energies respectively.
Requires velocities
bool
Requires forces
bool
Requires energies
"""
"""
steps
=
self
.
_reportInterval
-
simulation
.
currentStep
%
self
.
_reportInterval
steps
=
self
.
_reportInterval
-
simulation
.
currentStep
%
self
.
_reportInterval
return
(
steps
,
False
,
False
,
False
,
False
)
return
(
steps
,
False
,
False
,
False
,
False
)
...
...
wrappers/python/simtk/openmm/app/dcdreporter.py
View file @
1db3314e
...
@@ -66,16 +66,11 @@ class DCDReporter(object):
...
@@ -66,16 +66,11 @@ class DCDReporter(object):
Returns
Returns
-------
-------
int
tuple
The number of steps until the
A five element tuple. The first element is the number of steps
bool
until the next report. The remaining elements specify whether
Requires positions
that report will require positions, velocities, forces, and
bool
energies respectively.
Requires velocities
bool
Requires forces
bool
Requires energies
"""
"""
steps
=
self
.
_reportInterval
-
simulation
.
currentStep
%
self
.
_reportInterval
steps
=
self
.
_reportInterval
-
simulation
.
currentStep
%
self
.
_reportInterval
return
(
steps
,
True
,
False
,
False
,
False
)
return
(
steps
,
True
,
False
,
False
,
False
)
...
...
wrappers/python/simtk/openmm/app/modeller.py
View file @
1db3314e
...
@@ -186,15 +186,14 @@ class Modeller(object):
...
@@ -186,15 +186,14 @@ class Modeller(object):
def
convertWater
(
self
,
model
=
'tip3p'
):
def
convertWater
(
self
,
model
=
'tip3p'
):
"""Convert all water molecules to a different water model.
"""Convert all water molecules to a different water model.
@deprecated Use addExtraParticles() instead. It performs the same
function but in a more general way.
Parameters
Parameters
----------
----------
model : string='tip3p'
model : string='tip3p'
the water model to convert to. Supported values are 'tip3p',
the water model to convert to. Supported values are 'tip3p',
'spce', 'tip4pew', and 'tip5p'.
'spce', 'tip4pew', and 'tip5p'.
@deprecated Use addExtraParticles() instead. It performs the same
function but in a more general way.
"""
"""
if
model
in
(
'tip3p'
,
'spce'
):
if
model
in
(
'tip3p'
,
'spce'
):
sites
=
3
sites
=
3
...
...
wrappers/python/simtk/openmm/app/pdbreporter.py
View file @
1db3314e
...
@@ -66,16 +66,11 @@ class PDBReporter(object):
...
@@ -66,16 +66,11 @@ class PDBReporter(object):
Returns
Returns
-------
-------
int
tuple
The number of steps until the
A five element tuple. The first element is the number of steps
bool
until the next report. The remaining elements specify whether
Requires positions
that report will require positions, velocities, forces, and
bool
energies respectively.
Requires velocities
bool
Requires forces
bool
Requires energies
"""
"""
steps
=
self
.
_reportInterval
-
simulation
.
currentStep
%
self
.
_reportInterval
steps
=
self
.
_reportInterval
-
simulation
.
currentStep
%
self
.
_reportInterval
return
(
steps
,
True
,
False
,
False
,
False
)
return
(
steps
,
True
,
False
,
False
,
False
)
...
...
wrappers/python/simtk/openmm/app/statedatareporter.py
View file @
1db3314e
...
@@ -159,16 +159,11 @@ class StateDataReporter(object):
...
@@ -159,16 +159,11 @@ class StateDataReporter(object):
Returns
Returns
-------
-------
int
tuple
The number of steps until the
A five element tuple. The first element is the number of steps
bool
until the next report. The remaining elements specify whether
Requires positions
that report will require positions, velocities, forces, and
bool
energies respectively.
Requires velocities
bool
Requires forces
bool
Requires energies
"""
"""
steps
=
self
.
_reportInterval
-
simulation
.
currentStep
%
self
.
_reportInterval
steps
=
self
.
_reportInterval
-
simulation
.
currentStep
%
self
.
_reportInterval
return
(
steps
,
self
.
_needsPositions
,
self
.
_needsVelocities
,
self
.
_needsForces
,
self
.
_needEnergy
)
return
(
steps
,
self
.
_needsPositions
,
self
.
_needsVelocities
,
self
.
_needsForces
,
self
.
_needEnergy
)
...
...
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