Package schrodinger :: Package application :: Package jaguar :: Package gui :: Package tabs :: Module output_tab

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Module output_tab

Classes

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OutputTab
Output tab for the Jaguar panels.

Variables

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FILE_NAMES = ['Gaussian input file (.gau)', 'GAMESS input file...

FORMAT_NAMES = [('large', 'Large values (f5.2, labels, list)')...

FORMAT_VALUE_TO_INDEX = {'e15': 4, 'f10': 1, 'f19': 2, 'f8': 3...

FORMAT_INDEX_TO_VALUE = {0: 'large', 1: 'f10', 2: 'f19', 3: 'f...

IP_OCCUPIED_VALUE_TO_FORMAT = {2: 'large', 3: 'f10', 4: 'f19',...

IP_ALL_VALUE_TO_FORMAT = {7: 'large', 8: 'f10', 9: 'f19', 10: ...

FORMAT_TO_OCCUPIED_VALUE = {'e15': 6, 'f10': 3, 'f19': 4, 'f8'...

FORMAT_TO_ALL_VALUE = {'e15': 11, 'f10': 8, 'f19': 9, 'f8': 10...

ORBITAL_NAMES = [('none', 'None'), ('occupied', 'Occupied'), (...

ORBITAL_VALUE_TO_INDEX = {'all': 2, 'none': 0, 'occupied': 1}

ORBITAL_INDEX_TO_VALUE = {0: 'none', 1: 'occupied', 2: 'all'}

STAGE_DATA = [('ip102', 'At end of job'), ('ip105', 'After HF ...

STAGE_INDEX_TO_VALUE = {0: 'ip102', 1: 'ip105', 2: 'ip104', 3:...

STAGE_VALUE_TO_INDEX = {'ip101': 4, 'ip102': 0, 'ip103': 5, 'i...

STANDARD_NAMES = ['Echo input file and parameter list', 'Memor...

__package__ = 'schrodinger.application.jaguar.gui.tabs'

Variables Details

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FILE_NAMES

Value:

['Gaussian input file (.gau)',
 'GAMESS input file (.gamess)',
 'Spartan archive file (.arc)',
 'XYZ file (.xyz)',
 'Molden orbitals file (.molf)']

FORMAT_NAMES

Value:

[('large', 'Large values (f5.2, labels, list)'),
 ('f10', 'All values (f10.5, labels, table)'),
 ('f19', 'All values (f19.15, list)'),
 ('f8', 'All values (f8.5, list)'),
 ('e15', 'All values (e15.6, table)')]

FORMAT_VALUE_TO_INDEX

Value:

{'e15': 4, 'f10': 1, 'f19': 2, 'f8': 3, 'large': 0}

FORMAT_INDEX_TO_VALUE

Value:

{0: 'large', 1: 'f10', 2: 'f19', 3: 'f8', 4: 'e15'}

IP_OCCUPIED_VALUE_TO_FORMAT

Value:

{2: 'large', 3: 'f10', 4: 'f19', 5: 'f8', 6: 'e15'}

IP_ALL_VALUE_TO_FORMAT

Value:

{7: 'large', 8: 'f10', 9: 'f19', 10: 'f8', 11: 'e15'}

FORMAT_TO_OCCUPIED_VALUE

Value:

{'e15': 6, 'f10': 3, 'f19': 4, 'f8': 5, 'large': 2}

FORMAT_TO_ALL_VALUE

Value:

{'e15': 11, 'f10': 8, 'f19': 9, 'f8': 10, 'large': 7}

ORBITAL_NAMES

Value:

[('none', 'None'), ('occupied', 'Occupied'), ('all', 'All')]

STAGE_DATA

Value:

[('ip102', 'At end of job'),
 ('ip105', 'After HF initial guess'),
 ('ip104', 'After SCF'),
 ('ip107', 'After final localization'),
 ('ip101', 'Each iteration (in CO space)'),
 ('ip103', 'Each iteration (in AO space)')]

STAGE_INDEX_TO_VALUE

Value:

{0: 'ip102',
 1: 'ip105',
 2: 'ip104',
 3: 'ip107',
 4: 'ip101',
 5: 'ip103'}

STAGE_VALUE_TO_INDEX

Value:

{'ip101': 4,
 'ip102': 0,
 'ip103': 5,
 'ip104': 2,
 'ip105': 1,
 'ip107': 3}

STANDARD_NAMES

Value:

['Echo input file and parameter list',
 'Memory, disk and I/O information',
 'Detailed timing information',
 'Geometries in atomic units also',
 'Multipole moments in atomic units also',
 'Bond lengths and angles',
 'Connectivity table',
 'Geometry optimization details',
...