distSplinePotTools
index
/home/schwitrs/xplor/python/distSplinePotTools.py


 
Helper functions for distSplinePot, splined energy function of distance
between two atoms.

 
Classes
       
builtins.object
Restraint

 
class Restraint(builtins.object)
    Restraint(pot, atom0, atom1, comment='')
 

 
  Methods defined here:
__init__(s, pot, atom0, atom1, comment='')
Initialize self.  See help(type(self)) for accurate signature.
deriv(s, dlist)
Called after energy.
energy(s)
name(s)

Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)

 
Functions
       
analyze(potList)
perform analysis of DistPlotPot terms and return nicely formatted summary
create_DistSplinePot(instanceName, fileOrData, rSwitch=1, simulation=None)
plotCurve(pot, rmin=None, rmax=None, numPoints=100)
Make a plot of energy vs r between rmin and rmax with the specified number
of points.

 
Data
        print_function = _Feature((2, 6, 0, 'alpha', 2), (3, 0, 0, 'alpha', 0), 1048576)