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tsoc
openmm
Commits
1db3314e
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):
Returns
-------
int
The number of steps until the
bool
Requires positions
bool
Requires velocities
bool
Requires forces
bool
Requires energies
tuple
A five element tuple. The first element is the number of steps
until the next report. The remaining elements specify whether
that report will require positions, velocities, forces, and
energies respectively.
"""
steps
=
self
.
_reportInterval
-
simulation
.
currentStep
%
self
.
_reportInterval
return
(
steps
,
False
,
False
,
False
,
False
)
...
...
wrappers/python/simtk/openmm/app/dcdreporter.py
View file @
1db3314e
...
...
@@ -66,16 +66,11 @@ class DCDReporter(object):
Returns
-------
int
The number of steps until the
bool
Requires positions
bool
Requires velocities
bool
Requires forces
bool
Requires energies
tuple
A five element tuple. The first element is the number of steps
until the next report. The remaining elements specify whether
that report will require positions, velocities, forces, and
energies respectively.
"""
steps
=
self
.
_reportInterval
-
simulation
.
currentStep
%
self
.
_reportInterval
return
(
steps
,
True
,
False
,
False
,
False
)
...
...
wrappers/python/simtk/openmm/app/modeller.py
View file @
1db3314e
...
...
@@ -186,15 +186,14 @@ class Modeller(object):
def
convertWater
(
self
,
model
=
'tip3p'
):
"""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
----------
model : string='tip3p'
the water model to convert to. Supported values are 'tip3p',
'spce', 'tip4pew', and 'tip5p'.
@deprecated Use addExtraParticles() instead. It performs the same
function but in a more general way.
"""
if
model
in
(
'tip3p'
,
'spce'
):
sites
=
3
...
...
wrappers/python/simtk/openmm/app/pdbreporter.py
View file @
1db3314e
...
...
@@ -66,16 +66,11 @@ class PDBReporter(object):
Returns
-------
int
The number of steps until the
bool
Requires positions
bool
Requires velocities
bool
Requires forces
bool
Requires energies
tuple
A five element tuple. The first element is the number of steps
until the next report. The remaining elements specify whether
that report will require positions, velocities, forces, and
energies respectively.
"""
steps
=
self
.
_reportInterval
-
simulation
.
currentStep
%
self
.
_reportInterval
return
(
steps
,
True
,
False
,
False
,
False
)
...
...
wrappers/python/simtk/openmm/app/statedatareporter.py
View file @
1db3314e
...
...
@@ -159,16 +159,11 @@ class StateDataReporter(object):
Returns
-------
int
The number of steps until the
bool
Requires positions
bool
Requires velocities
bool
Requires forces
bool
Requires energies
tuple
A five element tuple. The first element is the number of steps
until the next report. The remaining elements specify whether
that report will require positions, velocities, forces, and
energies respectively.
"""
steps
=
self
.
_reportInterval
-
simulation
.
currentStep
%
self
.
_reportInterval
return
(
steps
,
self
.
_needsPositions
,
self
.
_needsVelocities
,
self
.
_needsForces
,
self
.
_needEnergy
)
...
...
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