schrodinger.application.jaguar.output.JaguarAtomicResults

Class 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)

__repr__(self)

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

__eq__(self, other)

__ne__(self, other)

Class Variables

[hide private]

_attributes = [_Attribute("forces", comparison= _LIST_PRECISIO...

forces_precision = 1.0e-4

charge_precision = 5.0e-5

nmr_precision = 1.0e-2

esp_precision = 1.0e-2

alie_precision = 1.0e-2

epn_precision = 1.0e-2

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.

Class Variable Details

[hide private]

_attributes

Value:

[_Attribute("forces", comparison= _LIST_PRECISION, precision= "forces_
precision", init= list), _Attribute("charge_esp", comparison= _FLOAT_P
RECISION, precision= "charge_precision"), _Attribute("charge_mulliken"
, comparison= _FLOAT_PRECISION, precision= "charge_precision"), _Attri
bute("fukui_indices"), _Attribute("nmr_shielding", comparison= _FLOAT_
PRECISION, precision= "nmr_precision"), _Attribute("maxat_esp", compar
ison= _FLOAT_PRECISION, precision= "esp_precision"), _Attribute("minat
_esp", comparison= _FLOAT_PRECISION, precision= "esp_precision"), _Att
...

Class JaguarAtomicResults

__init__(self, index, name) (Constructor)

_attributes

init(self, index, name)
(Constructor)