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tsoc
openmm
Commits
76519691
"wrappers/vscode:/vscode.git/clone" did not exist on "6a985cfd0c69a2258326ff71d75ce0ab82c83a1a"
Commit
76519691
authored
Aug 15, 2017
by
peastman
Committed by
GitHub
Aug 15, 2017
Browse files
Merge pull request #1876 from jchodera/fix-docs
Fix sphinx errors
parents
ad0ee95f
d00ab6b4
Changes
3
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3 changed files
with
26 additions
and
19 deletions
+26
-19
docs-source/api-python/process-docstring.py
docs-source/api-python/process-docstring.py
+5
-1
wrappers/python/simtk/openmm/app/charmmpsffile.py
wrappers/python/simtk/openmm/app/charmmpsffile.py
+14
-13
wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
+7
-5
No files found.
docs-source/api-python/process-docstring.py
View file @
76519691
...
...
@@ -14,8 +14,11 @@ def process_docstring(app, what, name, obj, options, lines):
s
=
m
.
group
(
1
)
if
not
s
.
startswith
(
linesep
):
s
=
linesep
+
s
newline
=
'|LINEBREAK|.. admonition:: Deprecated'
+
linesep
newline
=
'|LINEBREAK|.. admonition::
|LINEBREAK|
Deprecated'
+
linesep
return
newline
+
' '
+
s
.
replace
(
linesep
,
linesep
+
' '
)
def
repl3
(
m
):
s
=
m
.
group
(
1
)
return
'*'
+
s
+
'*'
linesep
=
'|LINEBREAK|'
joined
=
linesep
.
join
(
lines
)
...
...
@@ -23,6 +26,7 @@ def process_docstring(app, what, name, obj, options, lines):
joined
=
re
.
sub
(
r
'<tt><pre>((|LINEBREAK|)?.*?)</pre></tt>'
,
repl
,
joined
)
joined
=
re
.
sub
(
r
'<tt>(.*?)</tt>'
,
repl
,
joined
)
joined
=
re
.
sub
(
r
'@deprecated(.*?\|LINEBREAK\|)'
,
repl2
,
joined
,
flags
=
re
.
IGNORECASE
)
joined
=
re
.
sub
(
r
'<i>(.*?)</i>'
,
repl3
,
joined
)
lines
[:]
=
[(
l
if
not
l
.
isspace
()
else
''
)
for
l
in
joined
.
split
(
linesep
)]
...
...
wrappers/python/simtk/openmm/app/charmmpsffile.py
View file @
76519691
...
...
@@ -117,6 +117,7 @@ class CharmmPsfFile(object):
This structure has numerous attributes that are lists of the elements of
this structure, including atoms, bonds, torsions, etc. The attributes are
- residue_list
- atom_list
- bond_list
...
...
@@ -713,7 +714,7 @@ class CharmmPsfFile(object):
solvent.
implicitSolventSaltConc : float=0.0*u.moles/u.liter
Salt concentration for GB simulations. Converted to Debye length
`kappa
'
`
`kappa
``
temperature : float=298.15*u.kelvin
Temperature used in the salt concentration-to-kappa conversion for
GB salt concentration term
...
...
wrappers/python/simtk/openmm/app/forcefield.py
View file @
76519691
...
...
@@ -445,16 +445,18 @@ class ForceField(object):
generator : function
A function that will be called when a residue is encountered that does not match an existing forcefield template.
When a residue without a template is encountered, the `generator` function is called with:
When a residue without a template is encountered, the
`
`generator`
`
function is called with:
::
success = generator(forcefield, residue)
```
where `forcefield` is the calling `ForceField` object and `residue` is a simtk.openmm.app.topology.Residue object.
where ``forcefield`` is the calling ``ForceField`` object and ``residue`` is a simtk.openmm.app.topology.Residue object.
``generator`` must conform to the following API:
`generator` must conform to the following API:
::
generator API
Parameters
----------
forcefield : simtk.openmm.app.ForceField
...
...
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