Package schrodinger :: Package application :: Package matsci :: Module chargegui

Module chargegui

Classes to aid in assigning charges to atoms in a GUI

Classes

ChargePropertySelector
A widget that allows the user to pick from a list of properties from a combobox and shows the user the "User" version of the property name (Property Name rather than x_prog_Property_Name)

BasisSetSelector
A frame that contains a label, line edit and pop up widgets for specifying a basis set

NeighborTreatment
An SFrame that contains a set of widgets that allows the user to pick whether neighboring atoms will be dealt with as atoms, existing charges or on-the-fly ESP charges

Variables

[hide private]

__doc__ = ...

DEFAULT_CHARGE_PROP = 'r_m_charge1'

NON_CHARGE_PROPS = set(['i_i_constraint', 'i_m_Hcount', 'i_m_a...

QUANTUM = 'Atoms'

EXISTING_Q = 'Existing partial charges'

ESP = 'ESP Charges'

CHARGE_METHODS = ['Existing partial charges', 'ESP Charges']

ESP_ARGPARSE_VALUE = 'esp'

BASIS_FLAG = '-basis'

USE_Q_FLAG = '-use_charges'

__package__ = 'schrodinger.application.matsci'

Variables Details

[hide private]

doc

Value:

"""
Classes to aid in assigning charges to atoms in a GUI

Copyright Schrodinger, LLC. All rights reserved.
"""

NON_CHARGE_PROPS

Value:

set(['i_i_constraint',
     'i_m_Hcount',
     'i_m_atomic_number',
     'i_m_color',
     'i_m_mass_value',
     'i_m_minimize_atom_index',
     'i_m_mmod_type',
     'i_m_pdb_convert_problem',
...