classutils¶
Contains auxiliary classes, usefull in combination with the gaussianclasses.
Geometry¶
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class
pyssian.classutils.
Geometry
[source]¶ This class provides a basic interface and different construction methods to simplify the extraction of the geometry of a molecule from different sources
Currently: Link202, GaussianInFile, xyz file
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classmethod
from_Input
(InputFile)[source]¶ Generate a Geometry instance from a Gaussian Input File instance.
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classmethod
Cube¶
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class
pyssian.classutils.
Cube
[source]¶ Representation of a Gaussian .cube File generated with the cubegen tool. This class facilitates some operations of the cubeman tool allowing operations of more than 2 .cube files.
Files with more than 1 cube are accepted but correct behaviour is not guaranteed.
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natoms
¶ total number of atoms
- Type
int
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type
¶ Type of cube. Currently only {'MO','other'} are considered
- Type
str
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isUnrestricted
¶ True if the line that contains the number of atoms has 5 elements instead of 4.
- Type
bool
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origin
¶ origin of the cube.
- Type
tuple
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shape
¶ Number of points in each of the three directions.
- Type
tuple
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basis
¶ Vectors of the three main directions.
- Type
list
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atoms
¶ List of the AtNumber, Charge, (x,y,z) per each atom.
- Type
list
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nMO
¶ Number of molecular orbitals (Current implementation is designed for only one MO per Cube)
- Type
int
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MO_Ids
¶ Ids of the MO orbitals. (Current implementation is designed for only one MO per Cube)
- Type
list
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matrix
¶ Matrix of values of the Cube.
- Type
numpy.array
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DirectoryTree¶
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class
pyssian.classutils.
DirectoryTree
(path)[source]¶ Class that provides recursive file iteration.
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static
RecursiveFileSystemGenerator
(path, key=None)[source]¶ Generator that traverses the filesystem in depth first order and yields the paths that satisfy the key function condition. If no key function is provided, returns all folders and items. The first yield is always None, and the second yield is always the path value if it satisfies the key condition.
- Parameters
path (Path) -- Path pointing to a directory.
key (function) -- A function that returns a boolean. Used in a similar function as the 'sorted' python builtin.
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static