Package schrodinger :: Package application :: Package jaguar :: Module results :: Class JaguarAtomicResults

Class JaguarAtomicResults

object --+
         |
        JaguarAtomicResults


A class for holding atomic level properties.

Attributes

forces (list of floats, Hartree/Bohr)
    Atomic forces.

charge_esp (float)
    Electrostatic potential charge.

charge_mulliken (float)
    Mulliken charge.

fukui_indices (FukuiIndices)
    Fukui indices.

nmr_shielding (float)
    NMR shielding.

maxat_esp (float)
    Max atomic ESP value on molecular surface.

minat_esp (float)
    Min atomic ESP value on molecular surface.

maxat_alie (float)
    Max atomic ALIE value on molecular surface.

minat_alie (float)
    Min atomic ALIE value on molecular surface.

epn (float)
    Electrostatic potential at the nucleus.

Instance Methods

[hide private]

__init__(self, index, name)
index (integer) The 1-based index of the atom in the structure.

__str__(self)
str(x)

__repr__(self)
repr(x)

diff(self, other, short_circuit=False, factor=1.0)
Return a list of differing attributes.

__eq__(self, other)

__ne__(self, other)

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __setattr__, __sizeof__, __subclasshook__

Class Variables

[hide private]

_attributes = [<_Attribute: forces>, <_Attribute: charge_esp>,...

forces_precision = 0.0001

charge_precision = 5e-05

nmr_precision = 0.01

esp_precision = 0.01

alie_precision = 0.01

epn_precision = 0.01

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, index, name)
(Constructor)


index (integer)
    The 1-based index of the atom in the structure.

name (str)
    The name of the atom. The name can have a trailing '@' to
    indicate it's a counterpoise atom.

Overrides: object.__init__

str(self)
(Informal representation operator)

str(x)

Overrides: object.__str__: (inherited documentation)

repr(self)
(Representation operator)

repr(x)

Overrides: object.__repr__: (inherited documentation)

Class Variable Details

[hide private]

_attributes

Value:

[<_Attribute: forces>,
 <_Attribute: charge_esp>,
 <_Attribute: charge_mulliken>,
 <_Attribute: fukui_indices>,
 <_Attribute: nmr_shielding>,
 <_Attribute: maxat_esp>,
 <_Attribute: minat_esp>,
 <_Attribute: maxat_alie>,
...

Class JaguarAtomicResults

__init__(self, index, name) (Constructor)

__str__(self) (Informal representation operator)

__repr__(self) (Representation operator)

_attributes

init(self, index, name)
(Constructor)

str(self)
(Informal representation operator)

repr(self)
(Representation operator)