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initial files for POW python packages
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- copied Mhp1/lib/python/Ligands/ghyd.py
- copied some infra structure from GromacsWrapper
UNTESTED...
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orbeckst committed Feb 11, 2010
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674 changes: 674 additions & 0 deletions COPYING

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276 changes: 276 additions & 0 deletions ez_setup.py
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#!python
"""Bootstrap setuptools installation
If you want to use setuptools in your package's setup.py, just include this
file in the same directory with it, and add this to the top of your setup.py::
from ez_setup import use_setuptools
use_setuptools()
If you want to require a specific version of setuptools, set a download
mirror, or use an alternate download directory, you can do so by supplying
the appropriate options to ``use_setuptools()``.
This file can also be run as a script to install or upgrade setuptools.
"""
import sys
DEFAULT_VERSION = "0.6c9"
DEFAULT_URL = "http://pypi.python.org/packages/%s/s/setuptools/" % sys.version[:3]

md5_data = {
'setuptools-0.6b1-py2.3.egg': '8822caf901250d848b996b7f25c6e6ca',
'setuptools-0.6b1-py2.4.egg': 'b79a8a403e4502fbb85ee3f1941735cb',
'setuptools-0.6b2-py2.3.egg': '5657759d8a6d8fc44070a9d07272d99b',
'setuptools-0.6b2-py2.4.egg': '4996a8d169d2be661fa32a6e52e4f82a',
'setuptools-0.6b3-py2.3.egg': 'bb31c0fc7399a63579975cad9f5a0618',
'setuptools-0.6b3-py2.4.egg': '38a8c6b3d6ecd22247f179f7da669fac',
'setuptools-0.6b4-py2.3.egg': '62045a24ed4e1ebc77fe039aa4e6f7e5',
'setuptools-0.6b4-py2.4.egg': '4cb2a185d228dacffb2d17f103b3b1c4',
'setuptools-0.6c1-py2.3.egg': 'b3f2b5539d65cb7f74ad79127f1a908c',
'setuptools-0.6c1-py2.4.egg': 'b45adeda0667d2d2ffe14009364f2a4b',
'setuptools-0.6c2-py2.3.egg': 'f0064bf6aa2b7d0f3ba0b43f20817c27',
'setuptools-0.6c2-py2.4.egg': '616192eec35f47e8ea16cd6a122b7277',
'setuptools-0.6c3-py2.3.egg': 'f181fa125dfe85a259c9cd6f1d7b78fa',
'setuptools-0.6c3-py2.4.egg': 'e0ed74682c998bfb73bf803a50e7b71e',
'setuptools-0.6c3-py2.5.egg': 'abef16fdd61955514841c7c6bd98965e',
'setuptools-0.6c4-py2.3.egg': 'b0b9131acab32022bfac7f44c5d7971f',
'setuptools-0.6c4-py2.4.egg': '2a1f9656d4fbf3c97bf946c0a124e6e2',
'setuptools-0.6c4-py2.5.egg': '8f5a052e32cdb9c72bcf4b5526f28afc',
'setuptools-0.6c5-py2.3.egg': 'ee9fd80965da04f2f3e6b3576e9d8167',
'setuptools-0.6c5-py2.4.egg': 'afe2adf1c01701ee841761f5bcd8aa64',
'setuptools-0.6c5-py2.5.egg': 'a8d3f61494ccaa8714dfed37bccd3d5d',
'setuptools-0.6c6-py2.3.egg': '35686b78116a668847237b69d549ec20',
'setuptools-0.6c6-py2.4.egg': '3c56af57be3225019260a644430065ab',
'setuptools-0.6c6-py2.5.egg': 'b2f8a7520709a5b34f80946de5f02f53',
'setuptools-0.6c7-py2.3.egg': '209fdf9adc3a615e5115b725658e13e2',
'setuptools-0.6c7-py2.4.egg': '5a8f954807d46a0fb67cf1f26c55a82e',
'setuptools-0.6c7-py2.5.egg': '45d2ad28f9750e7434111fde831e8372',
'setuptools-0.6c8-py2.3.egg': '50759d29b349db8cfd807ba8303f1902',
'setuptools-0.6c8-py2.4.egg': 'cba38d74f7d483c06e9daa6070cce6de',
'setuptools-0.6c8-py2.5.egg': '1721747ee329dc150590a58b3e1ac95b',
'setuptools-0.6c9-py2.3.egg': 'a83c4020414807b496e4cfbe08507c03',
'setuptools-0.6c9-py2.4.egg': '260a2be2e5388d66bdaee06abec6342a',
'setuptools-0.6c9-py2.5.egg': 'fe67c3e5a17b12c0e7c541b7ea43a8e6',
'setuptools-0.6c9-py2.6.egg': 'ca37b1ff16fa2ede6e19383e7b59245a',
}

import sys, os
try: from hashlib import md5
except ImportError: from md5 import md5

def _validate_md5(egg_name, data):
if egg_name in md5_data:
digest = md5(data).hexdigest()
if digest != md5_data[egg_name]:
print >>sys.stderr, (
"md5 validation of %s failed! (Possible download problem?)"
% egg_name
)
sys.exit(2)
return data

def use_setuptools(
version=DEFAULT_VERSION, download_base=DEFAULT_URL, to_dir=os.curdir,
download_delay=15
):
"""Automatically find/download setuptools and make it available on sys.path
`version` should be a valid setuptools version number that is available
as an egg for download under the `download_base` URL (which should end with
a '/'). `to_dir` is the directory where setuptools will be downloaded, if
it is not already available. If `download_delay` is specified, it should
be the number of seconds that will be paused before initiating a download,
should one be required. If an older version of setuptools is installed,
this routine will print a message to ``sys.stderr`` and raise SystemExit in
an attempt to abort the calling script.
"""
was_imported = 'pkg_resources' in sys.modules or 'setuptools' in sys.modules
def do_download():
egg = download_setuptools(version, download_base, to_dir, download_delay)
sys.path.insert(0, egg)
import setuptools; setuptools.bootstrap_install_from = egg
try:
import pkg_resources
except ImportError:
return do_download()
try:
pkg_resources.require("setuptools>="+version); return
except pkg_resources.VersionConflict, e:
if was_imported:
print >>sys.stderr, (
"The required version of setuptools (>=%s) is not available, and\n"
"can't be installed while this script is running. Please install\n"
" a more recent version first, using 'easy_install -U setuptools'."
"\n\n(Currently using %r)"
) % (version, e.args[0])
sys.exit(2)
else:
del pkg_resources, sys.modules['pkg_resources'] # reload ok
return do_download()
except pkg_resources.DistributionNotFound:
return do_download()

def download_setuptools(
version=DEFAULT_VERSION, download_base=DEFAULT_URL, to_dir=os.curdir,
delay = 15
):
"""Download setuptools from a specified location and return its filename
`version` should be a valid setuptools version number that is available
as an egg for download under the `download_base` URL (which should end
with a '/'). `to_dir` is the directory where the egg will be downloaded.
`delay` is the number of seconds to pause before an actual download attempt.
"""
import urllib2, shutil
egg_name = "setuptools-%s-py%s.egg" % (version,sys.version[:3])
url = download_base + egg_name
saveto = os.path.join(to_dir, egg_name)
src = dst = None
if not os.path.exists(saveto): # Avoid repeated downloads
try:
from distutils import log
if delay:
log.warn("""
---------------------------------------------------------------------------
This script requires setuptools version %s to run (even to display
help). I will attempt to download it for you (from
%s), but
you may need to enable firewall access for this script first.
I will start the download in %d seconds.
(Note: if this machine does not have network access, please obtain the file
%s
and place it in this directory before rerunning this script.)
---------------------------------------------------------------------------""",
version, download_base, delay, url
); from time import sleep; sleep(delay)
log.warn("Downloading %s", url)
src = urllib2.urlopen(url)
# Read/write all in one block, so we don't create a corrupt file
# if the download is interrupted.
data = _validate_md5(egg_name, src.read())
dst = open(saveto,"wb"); dst.write(data)
finally:
if src: src.close()
if dst: dst.close()
return os.path.realpath(saveto)




































def main(argv, version=DEFAULT_VERSION):
"""Install or upgrade setuptools and EasyInstall"""
try:
import setuptools
except ImportError:
egg = None
try:
egg = download_setuptools(version, delay=0)
sys.path.insert(0,egg)
from setuptools.command.easy_install import main
return main(list(argv)+[egg]) # we're done here
finally:
if egg and os.path.exists(egg):
os.unlink(egg)
else:
if setuptools.__version__ == '0.0.1':
print >>sys.stderr, (
"You have an obsolete version of setuptools installed. Please\n"
"remove it from your system entirely before rerunning this script."
)
sys.exit(2)

req = "setuptools>="+version
import pkg_resources
try:
pkg_resources.require(req)
except pkg_resources.VersionConflict:
try:
from setuptools.command.easy_install import main
except ImportError:
from easy_install import main
main(list(argv)+[download_setuptools(delay=0)])
sys.exit(0) # try to force an exit
else:
if argv:
from setuptools.command.easy_install import main
main(argv)
else:
print "Setuptools version",version,"or greater has been installed."
print '(Run "ez_setup.py -U setuptools" to reinstall or upgrade.)'

def update_md5(filenames):
"""Update our built-in md5 registry"""

import re

for name in filenames:
base = os.path.basename(name)
f = open(name,'rb')
md5_data[base] = md5(f.read()).hexdigest()
f.close()

data = [" %r: %r,\n" % it for it in md5_data.items()]
data.sort()
repl = "".join(data)

import inspect
srcfile = inspect.getsourcefile(sys.modules[__name__])
f = open(srcfile, 'rb'); src = f.read(); f.close()

match = re.search("\nmd5_data = {\n([^}]+)}", src)
if not match:
print >>sys.stderr, "Internal error!"
sys.exit(2)

src = src[:match.start(1)] + repl + src[match.end(1):]
f = open(srcfile,'w')
f.write(src)
f.close()


if __name__=='__main__':
if len(sys.argv)>2 and sys.argv[1]=='--md5update':
update_md5(sys.argv[2:])
else:
main(sys.argv[1:])






28 changes: 28 additions & 0 deletions pow/__init__.py
Original file line number Diff line number Diff line change
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# POW package __init__.py
# Copyright (c) 2010 Oliver Beckstein <[email protected]>
# Released under the GNU Public License 3 (or higher, your choice)
# See the file COPYING for details.

"""
:mod:`pow` --- Computing the octanol/water partitioning coefficient
===================================================================
The :mod:`pow` module helps in setting up and analyzing absolute free
energy calculations of small molecules. By computing the hydration
free energy and the solvation free energy in octanol one can compute
the octanol/water partitioning coefficient, and important quantity
that is used to characterize drug-like compounds.
The simulations are performed with Gromacs_ 4.x
.. _Gromacs: http://www.gromacs.org
"""

__all__ = ['ghyd', 'config']

import log
logger = log.create('pow', 'pow.log')

import ghyd

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