Module __init__

SYNOPSIS

# Classes
class MSMS(MOLSRF)

# Functions
 def readxyzr(filename)

# Variables
string __file__ = './__init__.pyc'

DESCRIPTION

Module mslib Author: M. Sanner

This module is a high level interface tot he MSMS library developped by M. Sanner at TSRI.

This module is built on top of the classes wrapping the MSMS C-structures MOLSRF, RSR, RS, RSF, RSE, RSV, SESR, SES, SESF, SESE, SESV, TRI and TRIV. These structures have been wrapped using SWIG. (see " SWIG generated documentation of the wrapped mslib module")

This modules provides the Class MSMS derived from the MOSLRF C structure and that implements methods to compute surfaces, find buried surfaces, update surfaces after a subset of atoms have been assigned new components. The class also offers support for writting out the surfaces in different formats.

examples:

    >>> # computing a surface with default paramters and getting the
          from a file coordinates
    >>> import mslib
    >>> m = mslib.MSMS(filename='/home/sanner/links/oldhome/data/1crn.xyzrn')
    >>> m.compute()
    >>> print m.info()

    >>> # computing a surface with scaled radii and a probe of 1.7 Angstroem
    >>> coords, names = mslib.readxyzr('/home/sanner/links/oldhome/data/1crn.xyzrn')
    >>> rad = coords[:,3]*0.9
    >>> m1 = mslib.MSMS(name='mysurf', coords=coords[:,:3], radii=rad,
                        atnames = names)
    >>> m1.compute(probe_radius=1.7)

SEE ALSO

Numeric
msms
msmsc