Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
4fccce3e
Commit
4fccce3e
authored
Jul 30, 2014
by
peastman
Browse files
Fixes to user guide
parent
0e4555a8
Changes
4
Expand all
Hide whitespace changes
Inline
Side-by-side
Showing
4 changed files
with
100 additions
and
83 deletions
+100
-83
docs-source/CMakeLists.txt
docs-source/CMakeLists.txt
+8
-2
docs-source/sphinx/autonumber.py
docs-source/sphinx/autonumber.py
+1
-0
docs-source/usersguide/application.rst
docs-source/usersguide/application.rst
+71
-70
docs-source/usersguide/library.rst
docs-source/usersguide/library.rst
+20
-11
No files found.
docs-source/CMakeLists.txt
View file @
4fccce3e
...
...
@@ -84,15 +84,19 @@ ENDIF(DOXYGEN_EXECUTABLE)
SET
(
SPHINX_BUILD_DIR
"
${
CMAKE_BINARY_DIR
}
/sphinx-docs/"
)
FILE
(
MAKE_DIRECTORY
"
${
SPHINX_BUILD_DIR
}
"
)
FILE
(
GLOB_RECURSE USER_GUIDE_FILES
${
CMAKE_CURRENT_SOURCE_DIR
}
/usersguide/*
)
FILE
(
GLOB_RECURSE DEVELOPER_GUIDE_FILES
${
CMAKE_CURRENT_SOURCE_DIR
}
/developerguide/*
)
ADD_CUSTOM_COMMAND
(
OUTPUT
"
${
SPHINX_BUILD_DIR
}
/userguide/latex/OpenMMUsersGuide.pdf"
COMMAND
"
${
CMAKE_MAKE_PROGRAM
}
"
BUILDDIR=
"
${
SPHINX_BUILD_DIR
}
/userguide"
OPENMM_VERSION=
"
${
OPENMM_MAJOR_VERSION
}
.
${
OPENMM_MINOR_VERSION
}
"
latexpdf
DEPENDS
${
USER_GUIDE_FILES
}
WORKING_DIRECTORY
"
${
CMAKE_CURRENT_SOURCE_DIR
}
/usersguide"
COMMENT
"Generating PDF user guide"
)
ADD_CUSTOM_COMMAND
(
OUTPUT
"
${
SPHINX_BUILD_DIR
}
/developerguide/latex/OpenMMDeveloperGuide.pdf"
COMMAND
"
${
CMAKE_MAKE_PROGRAM
}
"
BUILDDIR=
"
${
SPHINX_BUILD_DIR
}
/developerguide"
OPENMM_VERSION=
"
${
OPENMM_MAJOR_VERSION
}
.
${
OPENMM_MINOR_VERSION
}
"
latexpdf
DEPENDS
${
DEVELOPER_GUIDE_FILES
}
WORKING_DIRECTORY
"
${
CMAKE_CURRENT_SOURCE_DIR
}
/developerguide"
COMMENT
"Generating PDF developer guide"
)
...
...
@@ -103,14 +107,16 @@ ADD_CUSTOM_TARGET(sphinxpdf
ADD_CUSTOM_COMMAND
(
OUTPUT
"
${
SPHINX_BUILD_DIR
}
/userguide/html/index.html"
COMMAND
"
${
CMAKE_MAKE_PROGRAM
}
"
BUILDDIR=
"
${
SPHINX_BUILD_DIR
}
/userguide"
OPENMM_VERSION=
"
${
OPENMM_MAJOR_VERSION
}
.
${
OPENMM_MINOR_VERSION
}
"
html
DEPENDS
${
USER_GUIDE_FILES
}
WORKING_DIRECTORY
"
${
CMAKE_CURRENT_SOURCE_DIR
}
/usersguide"
COMMENT
"Generating
PDF
user guide"
COMMENT
"Generating
HTML
user guide"
)
ADD_CUSTOM_COMMAND
(
OUTPUT
"
${
SPHINX_BUILD_DIR
}
/developerguide/html/index.html"
COMMAND
"
${
CMAKE_MAKE_PROGRAM
}
"
BUILDDIR=
"
${
SPHINX_BUILD_DIR
}
/developerguide"
OPENMM_VERSION=
"
${
OPENMM_MAJOR_VERSION
}
.
${
OPENMM_MINOR_VERSION
}
"
html
DEPENDS
${
DEVELOPER_GUIDE_FILES
}
WORKING_DIRECTORY
"
${
CMAKE_CURRENT_SOURCE_DIR
}
/developerguide"
COMMENT
"Generating
PDF
developer guide"
COMMENT
"Generating
HTML
developer guide"
)
ADD_CUSTOM_TARGET
(
sphinxhtml
DEPENDS
"
${
SPHINX_BUILD_DIR
}
/userguide/html/index.html"
"
${
SPHINX_BUILD_DIR
}
/developerguide/html/index.html"
...
...
docs-source/sphinx/autonumber.py
View file @
4fccce3e
...
...
@@ -43,6 +43,7 @@ def doctree_resolved(app, doctree, docname):
chapter
=
sectionNumbers
[
chapter
.
attributes
[
'ids'
][
0
]][
0
]
if
chapter
!=
lastChapter
:
index
=
{}
nextNumber
=
1
newNode
=
Text
(
'%s %d-%d'
%
(
category
,
chapter
,
nextNumber
))
lastChapter
=
chapter
else
:
...
...
docs-source/usersguide/application.rst
View file @
4fccce3e
This diff is collapsed.
Click to expand it.
docs-source/usersguide/library.rst
View file @
4fccce3e
...
...
@@ -20,11 +20,11 @@ high level interface for running simulations. This layer is targeted at
computational
biologists
or
other
people
who
want
to
run
simulations
,
and
who
may
or
may
not
be
programmers
.
Part
I
of
this
guide
focused
on
the
application
layer
and
described
how
to
run
The
first
part
of
this
guide
focused
on
the
application
layer
and
described
how
to
run
simulations
with
it
.
We
now
turn
to
the
lower
level
libraries
.
We
will
assume
you
are
a
programmer
,
that
you
are
writing
your
own
applications
,
and
that
you
want
to
add
simulation
features
to
those
applications
.
Part
II
of
this
guide
describe
s
how
to
do
that
with
OpenMM
.
want
to
add
simulation
features
to
those
applications
.
The
following
chapters
describe
how
to
do
that
with
OpenMM
.
How
to
get
started
==================
...
...
@@ -42,7 +42,8 @@ License
========
Two
different
licenses
are
used
for
different
parts
of
OpenMM
.
The
public
API
,
the
low
level
API
,
and
the
reference
platform
are
all
distributed
under
the
MIT
the
low
level
API
,
the
reference
platform
,
the
CPU
platform
,
and
the
application
layer
are
all
distributed
under
the
MIT
license
.
This
is
a
very
permissive
license
which
allows
them
to
be
used
in
almost
any
way
,
requiring
only
that
you
retain
the
copyright
notice
and
disclaimer
when
distributing
them
.
...
...
@@ -425,12 +426,18 @@ Get the OpenMM source code
You
will
also
need
the
OpenMM
source
code
before
building
OpenMM
from
source
.
To
download
and
unpack
OpenMM
source
code
:
#.
Browse
to
https
://
simtk
.
org
/
home
/
openmm
/
.
#.
Browse
to
https
://
simtk
.
org
/
home
/
openmm
.
#.
Click
the
"Downloads"
link
in
the
navigation
bar
on
the
left
side
.
#.
Download
OpenMM
<
Version
>-
Source
.
zip
,
choosing
the
latest
version
.
#.
Unpack
the
zip
file
.
Note
the
location
where
you
unpacked
the
OpenMM
source
code
.
Alternatively
,
if
you
want
the
most
recent
development
version
of
the
code
rather
than
the
version
corresponding
to
a
particular
release
,
you
can
get
it
from
https
://
github
.
com
/
SimTk
/
openmm
.
Be
aware
that
the
development
code
is
constantly
changing
,
may
contain
bugs
,
and
should
never
be
used
for
production
work
.
If
you
want
a
stable
,
well
tested
version
of
OpenMM
,
you
should
download
the
source
code
for
the
latest
release
as
described
above
.
Other
Required
Software
=======================
...
...
@@ -540,10 +547,10 @@ There are several variables that can be adjusted in the CMake interface:
install
OpenMM
.
Configure
(
press
“
\
:
code
:`
c
`\
”
)
again
.
Adjust
any
variables
that
cause
an
Configure
(
press
“
c
”
)
again
.
Adjust
any
variables
that
cause
an
error
.
Continue
to
configure
(
press
“
\
:
code
:`
c
`\
”
)
until
no
starred
/
red
CMake
Continue
to
configure
(
press
“
c
”
)
until
no
starred
/
red
CMake
variables
are
displayed
.
Congratulations
,
you
have
completed
the
configuration
step
.
...
...
@@ -566,7 +573,7 @@ Windows
Mac
and
Linux
=============
*
Press
:
code
:`
g
`
to
generate
the
Makefile
.
*
Press
“
g
”
to
generate
the
Makefile
.
*
If
CMake
does
not
exit
automatically
,
press
“
q
”
to
exit
.
...
...
@@ -1321,9 +1328,11 @@ to change the build environment.
double stepSizeInFs,
std::string& platformName);
static void myStepWithOpenMM(MyOpenMMData*, int numSteps);
static void myGetOpenMMState(MyOpenMMData*, bool
wantEnergy,double& time, double& energy,
MyAtomInfo atoms[]);
static void myGetOpenMMState(MyOpenMMData*,
bool wantEnergy,
double& time,
double& energy,
MyAtomInfo atoms[]);
static void myTerminateOpenMM(MyOpenMMData*);
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment