schrodinger.application.matsci.bandshape_utils module¶
Utilities for bandshape calculations.
Copyright Schrodinger, LLC. All rights reserved.
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schrodinger.application.matsci.bandshape_utils.
is_bs_spectrum_file_key
(key)¶ Return True if the given structure property key is a bandshape spectrum file key.
Parameters: key (str) – the structure property key to check Return type: bool Returns: True if the given key is a bandshape spectrum file key
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schrodinger.application.matsci.bandshape_utils.
get_temp_from_bs_spectrum_file_key
(key)¶ Return the temperature from the given bandshape spectrum file structure property key.
Parameters: key (str) – the structure property key containing the temperature Return type: float Returns: the temperature in K
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schrodinger.application.matsci.bandshape_utils.
get_bs_spectrum_file_temps_keys
(struct)¶ Return the bandshape spectrum file structure property keys and associated temperatures for the given structure.
Parameters: struct (schrodinger.structure.Structure) – the structure with the property keys Return type: list Returns: pair tuples of temperatures in K and bandshape spectrum file structure property keys
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class
schrodinger.application.matsci.bandshape_utils.
BandshapeSpectrumFile
(data_file_name, spm_file_name)¶ Bases:
object
Manage a bandshape spectrum file.
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ENERGY_KEY
= 'r_j_Excitation_Energy_(eV)'¶
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ENERGY_TITLE
= 'Excitation Energy (eV)'¶
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INTENSITY_KEY
= 'r_j_Intensity'¶
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INTENSITY_TITLE
= 'Intensity'¶
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SYMMETRY_KEY
= 's_j_Symmetry'¶
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SYMMETRY_TITLE
= 'Symmetry'¶
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SPECTRUM_KEY
= 's_j_spectrum_type'¶
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SPECTRUM_TITLE
= 'Electronic Transition w/ Bandshape'¶
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X_KEY
= 's_j_x_label'¶
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X_ALIAS
= 'r_j_Excitation_Energy_(eV)'¶
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Y_KEY
= 's_j_y_label'¶
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Y_ALIAS
= 'r_j_Intensity'¶
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HEADERS
= {'s_j_spectrum_type': 'Electronic Transition w/ Bandshape', 's_j_x_label': 'r_j_Excitation_Energy_(eV)', 's_j_y_label': 'r_j_Intensity'}¶
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COLUMNS
= {'r_j_Excitation_Energy_(eV)': 'Excitation Energy (eV)', 'r_j_Intensity': 'Intensity', 's_j_Symmetry': 'Symmetry'}¶
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EXT
= '.uvv.spm'¶
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DEFAULT_BIN_WIDTH
= 400.0¶
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static
getData
(data_file_name)¶ Return the data from the given data file.
Parameters: data_file_name (str) – the text file containing whitespace separated energies and intensities, one pair per line, energies in eV Return type: list Returns: contains (energy, intensity) tuples
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static
isBandshapeTable
(atable)¶ Return True if the given table is a bandshape table.
Parameters: atable (table.Table) – the table to check Return type: bool Returns: True if the given table is a bandshape table
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static
getTrimmedTable
(filepath, bin_width=None)¶ Return a table of trimmed data for the given file path and bin width.
Parameters: - filepath (str) – the file path to the file with the data
- bin_width (float) – the bin width in wavenumbers (cm-1) used for binning
Raises: ValueError – if there isn’t any data
Return type: Returns: table of trimmed data
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