Difference between revisions of "User:Mglerner"

From PyMOLWiki
Jump to: navigation, search
Line 15: Line 15:
  
 
If you're curious, the problem is that APBS is dynamically linked, but Apple does not provide FORTRAN libraries.
 
If you're curious, the problem is that APBS is dynamically linked, but Apple does not provide FORTRAN libraries.
 +
 +
The version of libgfortran above is covered by the GNU General Public License (GPL). A copy of the GPL may be found at [http://www.gnu.org/licenses/licenses.html], and the source may be obtained from MacPorts ([http://www.macports.org/]).
  
 
= My open-source toolchain =
 
= My open-source toolchain =

Revision as of 16:03, 30 November 2009

My name is Michael Lerner. I'm currently an IRTA postdoctoral fellow at NIH in the NHLBI's Laboratory of Computational Biology. Before that, I was a member of Heather Carlson's lab at the University of Michigan.

I wrote the PyMOL/APBS plugin.

-- Michael G. Lerner, PhD
m dot g dot lerner (_at-) gmail dot com

APBS Plugin FAQ

There is an issue with the freemol version of APBS shipped with PyMOL 1.2r2. There are two fairly easy ways to resolve it

1. Download File:Libgfortran.3.dylib.bz2, unzip it ("bunzip2 libgfortran.3.dylib.gz2") and move it to /usr/local/lib ("mv libgfortran.3.dylib /usr/local/lib" ... on some machines, you may need "sudo mv libgfortran.3.dylib /usr/local/lib").

2. Use macports to install gcc 4.4.2 and link the appropriate library ("ln -s /opt/local/lib/gcc44/libgfortran.3.dylib /usr/local/lib/libgfortran.3.dylib" ... on some machines, you may need "sudo ln -s /opt/local/lib/gcc44/libgfortran.3.dylib /usr/local/lib/libgfortran.3.dylib").

If you're curious, the problem is that APBS is dynamically linked, but Apple does not provide FORTRAN libraries.

The version of libgfortran above is covered by the GNU General Public License (GPL). A copy of the GPL may be found at [1], and the source may be obtained from MacPorts ([2]).

My open-source toolchain

  • PyMOL (visualization, system setup, etc)
  • Python (all scripting/automation tasks)
  • numpy (efficient numerical library)
  • scipy (including traits for simple GUIs)
  • matplotlib (2D plotting)
  • GROMACS (simulations)

I also make significant use of CHARMM and Amber.

My ~/.pymolrc runs this .py script

#!/usr/bin/env python
from pymol import cmd,stored
cmd.set('pdb_retain_ids',1)
cmd.set('retain_order',1)
import os
def gro(fnm,name=None):
    os.system("/usr/local/bin/editconf -f %s -o /tmp/tmp.pdb" % fnm)
    print "Just did","/usr/local/bin/editconf -f %s -o /tmp/tmp.pdb" % fnm
    if name is None:
        name = fnm[:-4]
    cmd.load("/tmp/tmp.pdb",name)
cmd.extend("gro",gro)

def splitseq(seq,size):
    """ Split up seq in pieces of size """
    return [seq[i:i+size] for i in range(0, len(seq), size)]

def getIDsInSel(sel, sorted=True, reversed=False):
    """
    PARAMETERS
        sel,
            The selection, object or group to iterate over
        sorted (boolean),
            Should the list be sorted?
        reversed (boolean)
            Should the list be reversed before returned?  (Combined
            with the above, you can return a decreasing-sorted list
            of names
 
    RETURNS
        list[] of strings, representing the object IDs desired.

    CREDITS
        This is a very slightly modified version of getNamesInSel 
        from http://pymolwiki.org/index.php/GetNamesInSel
    """
    stored.tempNames = set()
    cmd.iterate(sel, "stored.tempNames.add(ID)")
    rList = list(stored.tempNames)
 
    # if you want the list reversed or sorted,
    # uncomment the following lines
    if sorted:
        rList.sort()
    if reversed:
        rList.reverse()
    return rList
 
cmd.extend("getIDsInSel", getIDsInSel)
def togrp(selname,fname):
    '''Make a GROMACS index group from a selection'''
    f = file(fname,'w')
    f.write('[ %s ]\n'%selname)
    #   1    2    3    4    5    6    7    8    9   10   11   12   13   14   15 
    #7267 7268 7269 7270 7271 7272 7273 7274 7275 7276 7277 7278 7279 7280 7281 
    idxs = getIDsInSel(selname)
    for g in splitseq(idxs,15):
        line = ' '.join(['%4s'%i for i in g])
        line = line + '\n'
        f.write(line)
    f.write('\n')
    f.close()
cmd.extend('togrp',togrp)

To Do

  • Update the PyMOL/APBS plugin page


mglerner Tue Nov 17 14:46:42 EST 2009