Python: module distSplinePotTools
Helper functions for distSplinePot, splined energy function of distance
between two atoms.
Classes |
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- builtins.object
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- Restraint
class Restraint(builtins.object) |
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Restraint(pot, atom0, atom1, comment='')
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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)
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Functions |
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- 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.
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