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2017-1 Schrodinger Python API
Package schrodinger :: Package application :: Package matsci :: Module rxn_path :: Class Point
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Class Point

object --+
         |
        Point

Collect properties of reaction path points.

Instance Methods [hide private]
 
__init__(self, index, fval, name, astructure, internals, cartesians)
Create a Point instance.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

__init__(self, index, fval, name, astructure, internals, cartesians)
(Constructor)

 

Create a Point instance.

Parameters:
  • index (int) - path point index
  • fval (float) - path point value
  • name (str) - path point name
  • astructure (schrodinger.structure.Structure) - structure
  • internals (InternalCoords) - path point internal coordinates
  • cartesians (list of float) - the 3N Cartesian coordinates ordered like [x1, y1, z1, x2, ..., zN]
Overrides: object.__init__

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2017-1 Schrodinger Python API
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