Module basis_selector

Classes

[hide private]

BasisSelectorLineEdit
A line edit that can be used to select a basis set.

_BasisSelectorPopUp
The pop up window that is displayed adjacent to BasisSelectorLineEdit

UpperCaseValidator
A QValidator that converts all input to uppercase

BasisSetDelegate
A delegate for selecting a basis set using a BasisSelectorLineEdit.

BasisSelector
A widget for selecting a Jaguar basis set without a line edit.

Functions

[hide private]

tuple

num_basis_functions(basis_name, struc)
Calculate the number of basis functions for the specified structure and basis set.

list

generate_description(basis_name, struc)
Return a description of the specified basis set applied to the given structure.

str

combine_sentences(sentences)
Given a list of sentences, combine all non-None sentences.

Variables

[hide private]

STRUCTURE_ROLE = 1143

ACCEPT = 1

ACCEPT_MULTI = 2

REJECT = 0
hash(x)

__package__ = 'schrodinger.application.jaguar.gui'

Function Details

[hide private]

num_basis_functions(basis_name, struc)

Calculate the number of basis functions for the specified structure and basis set. The function type is set based on the number of d orbitals

Parameters:

basis_name (str) - The basis name including stars and pluses
struc (schrodinger.structure.Structure) - The structure

Returns: tuple

A tuple of

The number of basis functions (int)
Are pseudospectral grids available (bool)

generate_description(basis_name, struc)

Return a description of the specified basis set applied to the given structure.

Parameters:

basis_name (str) - The basis set name
struc (schrodinger.structure.Structure) - The structure

Returns: list

A list of four sentences describing the basis set. If a sentence does not apply to the basis set/structure combination, that location in the list will be None.

combine_sentences(sentences)

Given a list of sentences, combine all non-None sentences.

Parameters:

sentences (list) - A list of sentences, where each sentence is either a string ending in a punctuation mark or None

Returns: str

The combined sentences