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tsoc
openmm
Commits
3af6d382
Commit
3af6d382
authored
Jul 24, 2015
by
peastman
Browse files
Workaround for a change in Sphinx 1.3 that broke the autonumber extension
parent
3d64a10d
Changes
3
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3 changed files
with
14 additions
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14 deletions
+14
-14
docs-source/sphinx/autonumber.py
docs-source/sphinx/autonumber.py
+1
-1
docs-source/usersguide/application.rst
docs-source/usersguide/application.rst
+1
-1
docs-source/usersguide/library.rst
docs-source/usersguide/library.rst
+12
-12
No files found.
docs-source/sphinx/autonumber.py
View file @
3af6d382
...
@@ -65,7 +65,7 @@ def setup(app):
...
@@ -65,7 +65,7 @@ def setup(app):
roles
.
register_local_role
(
'autonumber'
,
autonumber_role
)
roles
.
register_local_role
(
'autonumber'
,
autonumber_role
)
app
.
add_node
(
autonumber
)
app
.
add_node
(
autonumber
)
app
.
add_node
(
autonumber_ref
)
app
.
add_node
(
autonumber_ref
)
app
.
add_role
(
'numref'
,
XRefRole
(
nodeclass
=
autonumber_ref
))
app
.
add_role
(
'
auto
numref'
,
XRefRole
(
nodeclass
=
autonumber_ref
))
app
.
connect
(
'doctree-resolved'
,
doctree_resolved
)
app
.
connect
(
'doctree-resolved'
,
doctree_resolved
)
docs-source/usersguide/application.rst
View file @
3af6d382
...
@@ -587,7 +587,7 @@ application. OpenMM needs to know where to find these files, so the
...
@@ -587,7 +587,7 @@ application. OpenMM needs to know where to find these files, so the
:
code
:`
includeDir
`
parameter
specifies
the
directory
containing
them
.
If
you
:
code
:`
includeDir
`
parameter
specifies
the
directory
containing
them
.
If
you
omit
this
parameter
,
OpenMM
will
assume
the
default
location
:
file
:`/
usr
/
local
/
gromacs
/
share
/
gromacs
/
top
`,
omit
this
parameter
,
OpenMM
will
assume
the
default
location
:
file
:`/
usr
/
local
/
gromacs
/
share
/
gromacs
/
top
`,
which
is
often
where
they
are
installed
on
which
is
often
where
they
are
installed
on
Unix
-
like
operating
systems
.
So
in
:
numref
:`
Example
,
Gromacs
example
`
we
actually
could
have
omitted
Unix
-
like
operating
systems
.
So
in
:
auto
numref
:`
Example
,
Gromacs
example
`
we
actually
could
have
omitted
this
parameter
,
but
if
the
Gromacs
files
were
installed
in
any
other
location
,
this
parameter
,
but
if
the
Gromacs
files
were
installed
in
any
other
location
,
we
would
need
to
include
it
.
we
would
need
to
include
it
.
...
...
docs-source/usersguide/library.rst
View file @
3af6d382
...
@@ -765,7 +765,7 @@ Agree and continue through the conversion process.
...
@@ -765,7 +765,7 @@ Agree and continue through the conversion process.
In
Visual
Studio
,
make
sure
the
"Solution Configuration"
is
set
to
"Release"
and
In
Visual
Studio
,
make
sure
the
"Solution Configuration"
is
set
to
"Release"
and
not
"Debug"
.
The
“
Solution
Configuration
”
can
be
set
using
the
drop
-
down
menu
not
"Debug"
.
The
“
Solution
Configuration
”
can
be
set
using
the
drop
-
down
menu
in
the
top
toolbar
,
next
to
the
green
arrow
(
see
:
numref
:`
Figure
,
Visual
Studio
configuration
`
in
the
top
toolbar
,
next
to
the
green
arrow
(
see
:
auto
numref
:`
Figure
,
Visual
Studio
configuration
`
below
).
Due
to
incompatibilities
among
Visual
Studio
versions
,
we
do
not
provide
pre
-
compiled
below
).
Due
to
incompatibilities
among
Visual
Studio
versions
,
we
do
not
provide
pre
-
compiled
debug
binaries
.
debug
binaries
.
...
@@ -781,7 +781,7 @@ debug binaries.
...
@@ -781,7 +781,7 @@ debug binaries.
From
the
command
options
select
Debug
->
Start
Without
Debugging
(
or
CTRL
-
F5
).
From
the
command
options
select
Debug
->
Start
Without
Debugging
(
or
CTRL
-
F5
).
See
:
numref
:`
Figure
,
run
in
Visual
Studio
`.
This
will
also
compile
the
program
,
if
it
has
not
See
:
auto
numref
:`
Figure
,
run
in
Visual
Studio
`.
This
will
also
compile
the
program
,
if
it
has
not
previously
been
compiled
.
previously
been
compiled
.
...
@@ -1992,7 +1992,7 @@ Mapping from the C++ API to the C API
...
@@ -1992,7 +1992,7 @@ Mapping from the C++ API to the C API
=====================================
=====================================
The
automated
generator
of
the
C
“
wrappers
”
follows
the
translation
strategy
The
automated
generator
of
the
C
“
wrappers
”
follows
the
translation
strategy
shown
in
:
numref
:`
Table
,
C
API
`\
.
The
idea
is
that
if
you
see
the
construct
on
the
left
in
shown
in
:
auto
numref
:`
Table
,
C
API
`\
.
The
idea
is
that
if
you
see
the
construct
on
the
left
in
the
C
++
API
documentation
,
you
should
interpret
it
as
the
corresponding
the
C
++
API
documentation
,
you
should
interpret
it
as
the
corresponding
construct
on
the
right
in
C
.
Please
look
at
the
supplied
example
programs
to
see
construct
on
the
right
in
C
.
Please
look
at
the
supplied
example
programs
to
see
how
this
is
done
in
practice
.
how
this
is
done
in
practice
.
...
@@ -2076,7 +2076,7 @@ C++ has built-in container types :code:`std::vector` and :code:`std::map`
...
@@ -2076,7 +2076,7 @@ C++ has built-in container types :code:`std::vector` and :code:`std::map`
which
OpenMM
uses
to
manipulate
arrays
of
objects
.
These
don
’
t
have
direct
which
OpenMM
uses
to
manipulate
arrays
of
objects
.
These
don
’
t
have
direct
equivalents
in
C
,
so
we
supply
special
array
types
for
each
kind
of
object
for
equivalents
in
C
,
so
we
supply
special
array
types
for
each
kind
of
object
for
which
OpenMM
creates
containers
.
These
are
:
string
,
double
,
Vec3
,
bond
,
and
which
OpenMM
creates
containers
.
These
are
:
string
,
double
,
Vec3
,
bond
,
and
parameter
map
.
See
:
numref
:`
Table
,
C
arrays
`
for
the
names
of
the
C
types
for
each
of
these
parameter
map
.
See
:
auto
numref
:`
Table
,
C
arrays
`
for
the
names
of
the
C
types
for
each
of
these
object
arrays
.
Each
of
the
array
types
provides
these
functions
(
prefixed
by
object
arrays
.
Each
of
the
array
types
provides
these
functions
(
prefixed
by
:
code
:`
OpenMM_
`
and
the
actual
*
Thing
*
name
),
with
the
syntax
shown
:
code
:`
OpenMM_
`
and
the
actual
*
Thing
*
name
),
with
the
syntax
shown
conceptually
since
it
differs
slightly
for
each
kind
of
object
.
conceptually
since
it
differs
slightly
for
each
kind
of
object
.
...
@@ -2240,7 +2240,7 @@ Mapping from the C++ API to the Fortran API
...
@@ -2240,7 +2240,7 @@ Mapping from the C++ API to the Fortran API
===========================================
===========================================
The
automated
generator
of
the
Fortran
“
wrappers
”
follows
the
translation
The
automated
generator
of
the
Fortran
“
wrappers
”
follows
the
translation
strategy
shown
in
:
numref
:`
Table
,
Fortran
API
`\
.
The
idea
is
that
if
you
see
the
construct
on
the
strategy
shown
in
:
auto
numref
:`
Table
,
Fortran
API
`\
.
The
idea
is
that
if
you
see
the
construct
on
the
left
in
the
C
++
API
documentation
,
you
should
interpret
it
as
the
corresponding
left
in
the
C
++
API
documentation
,
you
should
interpret
it
as
the
corresponding
construct
on
the
right
in
Fortran
.
Please
look
at
the
supplied
example
programs
construct
on
the
right
in
Fortran
.
Please
look
at
the
supplied
example
programs
to
see
how
this
is
done
in
practice
.
Note
that
all
subroutines
and
modules
are
to
see
how
this
is
done
in
practice
.
Note
that
all
subroutines
and
modules
are
...
@@ -2304,7 +2304,7 @@ C++ has built-in container types :code:`std::vector` and :code:`std::map`
...
@@ -2304,7 +2304,7 @@ C++ has built-in container types :code:`std::vector` and :code:`std::map`
which
OpenMM
uses
to
manipulate
arrays
of
objects
.
These
don
’
t
have
direct
which
OpenMM
uses
to
manipulate
arrays
of
objects
.
These
don
’
t
have
direct
equivalents
in
Fortran
,
so
we
supply
special
array
types
for
each
kind
of
object
equivalents
in
Fortran
,
so
we
supply
special
array
types
for
each
kind
of
object
for
which
OpenMM
creates
containers
.
These
are
:
string
,
double
,
Vec3
,
bond
,
and
for
which
OpenMM
creates
containers
.
These
are
:
string
,
double
,
Vec3
,
bond
,
and
parameter
map
.
See
:
numref
:`
Table
,
Fortran
arrays
`
for
the
names
of
the
Fortran
types
for
each
of
parameter
map
.
See
:
auto
numref
:`
Table
,
Fortran
arrays
`
for
the
names
of
the
Fortran
types
for
each
of
these
object
arrays
.
Each
of
the
array
types
provides
these
functions
(
prefixed
these
object
arrays
.
Each
of
the
array
types
provides
these
functions
(
prefixed
by
:
code
:`
OpenMM_
`
and
the
actual
*
Thing
*
name
),
with
the
syntax
shown
by
:
code
:`
OpenMM_
`
and
the
actual
*
Thing
*
name
),
with
the
syntax
shown
conceptually
since
it
differs
slightly
for
each
kind
of
object
.
conceptually
since
it
differs
slightly
for
each
kind
of
object
.
...
@@ -3105,7 +3105,7 @@ Comparison to Reference Platform
...
@@ -3105,7 +3105,7 @@ Comparison to Reference Platform
The differences between forces computed with the Reference platform and those
The differences between forces computed with the Reference platform and those
computed with the OpenCL or CUDA platform are shown in
computed with the OpenCL or CUDA platform are shown in
:numref:`Table,force comparison between platforms`\ . For every
:
auto
numref:`Table,force comparison between platforms`\ . For every
atom, the relative difference between platforms was computed as
atom, the relative difference between platforms was computed as
2·\|F\ :sub:`ref`\ –F\ :sub:`test`\ \|/(\|F\ :sub:`ref`\ \|+|F\ :sub:`test`\ \|), where
2·\|F\ :sub:`ref`\ –F\ :sub:`test`\ \|/(\|F\ :sub:`ref`\ \|+|F\ :sub:`test`\ \|), where
F\ :sub:`ref` is the force computed by the Reference platform and F\ :sub:`test`
F\ :sub:`ref` is the force computed by the Reference platform and F\ :sub:`test`
...
@@ -3139,7 +3139,7 @@ OpenCL/CUDA platform
...
@@ -3139,7 +3139,7 @@ OpenCL/CUDA platform
Energy Conservation
Energy Conservation
===================
===================
:numref:`Figure,energy drift` shows the total system energy versus time for three simulations of
:
auto
numref:`Figure,energy drift` shows the total system energy versus time for three simulations of
ubiquitin in OBC implicit solvent. All three simulations used the CUDA
ubiquitin in OBC implicit solvent. All three simulations used the CUDA
platform, a Verlet integrator, a time step of 0.5 fs, no constraints, and no
platform, a Verlet integrator, a time step of 0.5 fs, no constraints, and no
cutoff on the nonbonded interactions. They differ only in the level of numeric
cutoff on the nonbonded interactions. They differ only in the level of numeric
...
@@ -3196,7 +3196,7 @@ repeated for OpenCL, CUDA, and CPU platforms.
...
@@ -3196,7 +3196,7 @@ repeated for OpenCL, CUDA, and CPU platforms.
For every atom, the relative difference between OpenMM and Gromacs was computed
For every atom, the relative difference between OpenMM and Gromacs was computed
as 2·\|F\ :sub:`MM`\ –F\ :sub:`Gro`\ \|/(\|F\ :sub:`MM`\ \|+\|F\ :sub:`Gro`\ \|),
as 2·\|F\ :sub:`MM`\ –F\ :sub:`Gro`\ \|/(\|F\ :sub:`MM`\ \|+\|F\ :sub:`Gro`\ \|),
where F\ :sub:`MM` is the force computed by OpenMM and F\ :sub:`Gro` is the
where F\ :sub:`MM` is the force computed by OpenMM and F\ :sub:`Gro` is the
force computed by Gromacs. The median over all atoms is shown in :numref:`Table,comparison to Gromacs`\ .
force computed by Gromacs. The median over all atoms is shown in :
auto
numref:`Table,comparison to Gromacs`\ .
============= =================== =================== ===================
============= =================== =================== ===================
Solvent Model OpenCL CUDA CPU
Solvent Model OpenCL CUDA CPU
...
@@ -3237,7 +3237,7 @@ OpenMM AMOEBA Supported Forces and Options
...
@@ -3237,7 +3237,7 @@ OpenMM AMOEBA Supported Forces and Options
Supported Forces and Options
Supported Forces and Options
============================
============================
The AMOEBA force terms implemented in OpenMM are listed in :numref:`Table,mapping from TINKER` along
The AMOEBA force terms implemented in OpenMM are listed in :
auto
numref:`Table,mapping from TINKER` along
with the supported and unsupported options. TINKER options that are not
with the supported and unsupported options. TINKER options that are not
supported for any OpenMM force include the grouping of atoms (e.g. protein
supported for any OpenMM force include the grouping of atoms (e.g. protein
chains), the infinite polymer check, and no exclusion of particles from
chains), the infinite polymer check, and no exclusion of particles from
...
@@ -3365,7 +3365,7 @@ Using TINKER-OpenMM
...
@@ -3365,7 +3365,7 @@ Using TINKER-OpenMM
===================
===================
Run :code:`dynamic_openmm.x` with the same command-line options as you would
Run :code:`dynamic_openmm.x` with the same command-line options as you would
\ :code:`dynamic.x`\ . Consult the TINKER documentation and :numref:`Table,mapping from TINKER` for
\ :code:`dynamic.x`\ . Consult the TINKER documentation and :
auto
numref:`Table,mapping from TINKER` for
more details.
more details.
Available outputs
Available outputs
...
@@ -3523,7 +3523,7 @@ used the CUDA platform, and were repeated for both single and double precision.
...
@@ -3523,7 +3523,7 @@ used the CUDA platform, and were repeated for both single and double precision.
For every atom, the relative difference between OpenMM and TINKER was computed
For every atom, the relative difference between OpenMM and TINKER was computed
as 2·\|F\ :sub:`MM`\ –F\ :sub:`T`\ \|/(\|F\ :sub:`MM`\ \|+\|F\ :sub:`T`\ \|), where
as 2·\|F\ :sub:`MM`\ –F\ :sub:`T`\ \|/(\|F\ :sub:`MM`\ \|+\|F\ :sub:`T`\ \|), where
F\ :sub:`MM` is the force computed by OpenMM and F\ :sub:`T` is the force
F\ :sub:`MM` is the force computed by OpenMM and F\ :sub:`T` is the force
computed by TINKER. The median over all atoms is shown in :numref:`Table,comparison to TINKER`\ .
computed by TINKER. The median over all atoms is shown in :
auto
numref:`Table,comparison to TINKER`\ .
Because OpenMM and TINKER use different approximations to compute the cavity
Because OpenMM and TINKER use different approximations to compute the cavity
term, the differences in forces are much larger for implicit solvent than for
term, the differences in forces are much larger for implicit solvent than for
...
...
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