Package schrodinger :: Package application :: Package mopac :: Class MopacResults

Class MopacResults

object --+
         |
        MopacResults

A class to store MOPAC results.

Instance Methods

[hide private]

__init__(self)
x.__init__(...) initializes x; see help(type(x)) for signature

_keyCheck(self, keyword)
If the given keyword was set in the job specification, return True, otherwise return False.

_setFinalStructure(self, structure)
Set the final structure and update the coordinates to match the final geometry.

statusOk(self)
Check the summary status of the job, looking at SCF status and return code of the main routine.

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

Class Variables

[hide private]

_last_numcal = 0

scf_OK = 1

scf_FAIL = 2

exit_status_OK = 0

exit_status_FATAL = -1

exit_status_BAD_INPUT = 1

energy_prop = 'r_mopac_SemiEmpirical_Energy'

method_prop = 's_mopac_SemiEmpirical_Method'

homo_prop = 'r_mopac_HOMO_Energy'

lumo_prop = 'r_mopac_LUMO_Energy'

ahomo_prop = 'r_mopac_Alpha_HOMO_Energy'

alumo_prop = 'r_mopac_Alpha_LUMO_Energy'

bhomo_prop = 'r_mopac_Beta_HOMO_Energy'

blumo_prop = 'r_mopac_Beta_LUMO_Energy'

hardness_prop = 'r_mopac_Molecular_Hardness'

eneg_prop = 'r_mopac_Molecular_Electronegativity'

se_tot_prop = 'r_mopac_Total_Electrophilic_Superdelocalizability'

sn_tot_prop = 'r_mopac_Total_Nucleophilic_Superdelocalizability'

sr_tot_prop = 'r_mopac_Total_Radical_Superdelocalizability'

asp_tot_prop = 'r_mopac_Total_Atom_Self_Polarizability'

min_esp_prop = 'r_mopac_Min_ESP_On_Mol_Surface'

max_esp_prop = 'r_mopac_Max_ESP_On_Mol_Surface'

mean_esp_prop = 'r_mopac_Mean_ESP_On_Mol_Surface'

mean_pos_esp_prop = 'r_mopac_Mean_Pos_ESP_On_Mol_Surface'

mean_neg_esp_prop = 'r_mopac_Mean_Neg_ESP_On_Mol_Surface'

sig_pos_esp_prop = 'r_mopac_Pos_ESP_Variance_On_Mol_Surface'

sig_neg_esp_prop = 'r_mopac_Neg_ESP_Variance_On_Mol_Surface'

sig_tot_esp_prop = 'r_mopac_Tot_ESP_Variance_On_Mol_Surface'

balance_esp_prop = 'r_mopac_ESP_Balance_On_Mol_Surface'

local_pol_esp_prop = 'r_mopac_Avg_Abs_Dev_from_Mean_ESP_On_Mol...

min_alie_prop = 'r_mopac_Min_ALIE_On_Mol_Surface'

max_alie_prop = 'r_mopac_Max_ALIE_On_Mol_Surface'

mean_alie_prop = 'r_mopac_Mean_ALIE_On_Mol_Surface'

mean_pos_alie_prop = 'r_mopac_Mean_Pos_ALIE_On_Mol_Surface'

mean_neg_alie_prop = 'r_mopac_Mean_Neg_ALIE_On_Mol_Surface'

sig_pos_alie_prop = 'r_mopac_Pos_ALIE_Variance_On_Mol_Surface'

sig_neg_alie_prop = 'r_mopac_Neg_ALIE_Variance_On_Mol_Surface'

sig_tot_alie_prop = 'r_mopac_Tot_ALIE_Variance_On_Mol_Surface'

balance_alie_prop = 'r_mopac_ALIE_Balance_On_Mol_Surface'

local_pol_alie_prop = 'r_mopac_Avg_Abs_Dev_from_Mean_ALIE_On_M...

min_alea_prop = 'r_mopac_Min_ALEA_On_Mol_Surface'

max_alea_prop = 'r_mopac_Max_ALEA_On_Mol_Surface'

mean_alea_prop = 'r_mopac_Mean_ALEA_On_Mol_Surface'

mean_pos_alea_prop = 'r_mopac_Mean_Pos_ALEA_On_Mol_Surface'

mean_neg_alea_prop = 'r_mopac_Mean_Neg_ALEA_On_Mol_Surface'

sig_pos_alea_prop = 'r_mopac_Pos_ALEA_Variance_On_Mol_Surface'

sig_neg_alea_prop = 'r_mopac_Neg_ALEA_Variance_On_Mol_Surface'

sig_tot_alea_prop = 'r_mopac_Tot_ALEA_Variance_On_Mol_Surface'

balance_alea_prop = 'r_mopac_ALEA_Balance_On_Mol_Surface'

local_pol_alea_prop = 'r_mopac_Avg_Abs_Dev_from_Mean_ALEA_On_M...

mulliken_charge_prop = 'r_mopac_Mulliken_Charge'

atomic_charge_prop = 'r_mopac_NDDO_Charge'

esp_charge_prop = 'r_mopac_ESP_Charge'

fe_prop = 'r_mopac_Electrophilic_Frontier_Electron_Density'

fn_prop = 'r_mopac_Nucleophilic_Frontier_Electron_Density'

se_prop = 'r_mopac_Electrophilic_Superdelocalizability'

sn_prop = 'r_mopac_Nucleophilic_Superdelocalizability'

sr_prop = 'r_mopac_Radical_Superdelocalizability'

asp_prop = 'r_mopac_Atom_Self_Polarizability'

maxat_esp_prop = 'r_mopac_Max_surface_ESP'

minat_esp_prop = 'r_mopac_Min_surface_ESP'

maxat_alie_prop = 'r_mopac_Max_surface_ALIE'

minat_alie_prop = 'r_mopac_Min_surface_ALIE'

maxat_alea_prop = 'r_mopac_Max_surface_ALEA'

minat_alea_prop = 'r_mopac_Min_surface_ALEA'

Properties

[hide private]

structure
Return a Structure associated with the results.

Inherited from object: __class__

Method Details

[hide private]

init(self)
(Constructor)

x.__init__(...) initializes x; see help(type(x)) for signature

Overrides: object.__init__: (inherited documentation)

statusOk(self)

Check the summary status of the job, looking at SCF status and return code of the main routine.

Return True if all is ok, False if not.

Class Variable Details

[hide private]

local_pol_esp_prop

Value:

'r_mopac_Avg_Abs_Dev_from_Mean_ESP_On_Mol_Surface'

local_pol_alie_prop

Value:

'r_mopac_Avg_Abs_Dev_from_Mean_ALIE_On_Mol_Surface'

local_pol_alea_prop

Value:

'r_mopac_Avg_Abs_Dev_from_Mean_ALEA_On_Mol_Surface'

Property Details

[hide private]

structure

Return a Structure associated with the results.

Get Method:: unreachable.structure(self) - Return a Structure associated with the results.

Class MopacResults

__init__(self) (Constructor)

statusOk(self)

local_pol_esp_prop

local_pol_alie_prop

local_pol_alea_prop

structure

init(self)
(Constructor)