Package schrodinger :: Package application :: Package mopac :: Module results71 :: Class MopacResults71

Class MopacResults71

                object --+    
                         |    
mopac_results.MopacResults --+
                             |
                            MopacResults71

A class to parse and store the results of a MOPAC7.1 calculation.

Nested Classes

[hide private]

Inherited from mopac_results.MopacResults: __metaclass__

Instance Methods

[hide private]

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

set_method(self, value)

set_output_file(self, value)

set_return_code(self, value)

set_count(self, value)

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

set_final_structure(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.

get_error_text(self)
Get the error text set during the main MOPAC calculation.

write_vis_files(self)
This function is not needed in this API

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

Class Variables

[hide private]

MULLIK = 'MULLIK'

ESP = 'ESP'

SUPER = 'SUPER'

UHF = 'UHF'

PLOTESP = 'PLOTESP'

PLOTALIE = 'PLOTALIE'

PLOTALEA = 'PLOTALEA'

scf_OK = 1

scf_FAIL = 2

exit_status_OK = 0
hash(x)

exit_status_FATAL = -1

exit_status_BAD_INPUT = 1

energy_prop = 'r_NDDO_NDDO_Heat_of_Formation'

method_prop = 's_NDDO_SemiEmpirical_Method'

homo_prop = 'r_NDDO_HOMO_Energy'

lumo_prop = 'r_NDDO_LUMO_Energy'

ahomo_prop = 'r_NDDO_Alpha_HOMO_Energy'

alumo_prop = 'r_NDDO_Alpha_LUMO_Energy'

bhomo_prop = 'r_NDDO_Beta_HOMO_Energy'

blumo_prop = 'r_NDDO_Beta_LUMO_Energy'

hardness_prop = 'r_NDDO_Molecular_Hardness'

eneg_prop = 'r_NDDO_Molecular_Electronegativity'

se_tot_prop = 'r_NDDO_Total_Electrophilic_Superdelocalizability'

sn_tot_prop = 'r_NDDO_Total_Nucleophilic_Superdelocalizability'

sr_tot_prop = 'r_NDDO_Total_Radical_Superdelocalizability'

asp_tot_prop = 'r_NDDO_Total_Atom_Self_Polarizability'

dipole_prop = 'r_NDDO_Dipole'

dipole_x_prop = 'r_NDDO_Dipole_X'

dipole_y_prop = 'r_NDDO_Dipole_Y'

dipole_z_prop = 'r_NDDO_Dipole_Z'

dipole_esp_prop = 'r_NDDO_Dipole_ESP'

dipole_esp_x_prop = 'r_NDDO_Dipole_ESP_X'

dipole_esp_y_prop = 'r_NDDO_Dipole_ESP_Y'

dipole_esp_z_prop = 'r_NDDO_Dipole_ESP_Z'

min_esp_prop = 'r_NDDO_Min_ESP_On_Mol_Surface'

max_esp_prop = 'r_NDDO_Max_ESP_On_Mol_Surface'

mean_esp_prop = 'r_NDDO_Mean_ESP_On_Mol_Surface'

mean_pos_esp_prop = 'r_NDDO_Mean_Pos_ESP_On_Mol_Surface'

mean_neg_esp_prop = 'r_NDDO_Mean_Neg_ESP_On_Mol_Surface'

sig_pos_esp_prop = 'r_NDDO_Pos_ESP_Variance_On_Mol_Surface'

sig_neg_esp_prop = 'r_NDDO_Neg_ESP_Variance_On_Mol_Surface'

sig_tot_esp_prop = 'r_NDDO_Tot_ESP_Variance_On_Mol_Surface'

balance_esp_prop = 'r_NDDO_ESP_Balance_On_Mol_Surface'

local_pol_esp_prop = 'r_NDDO_Avg_Abs_Dev_from_Mean_ESP_On_Mol_...

min_alie_prop = 'r_NDDO_Min_ALIE_On_Mol_Surface'

max_alie_prop = 'r_NDDO_Max_ALIE_On_Mol_Surface'

mean_alie_prop = 'r_NDDO_Mean_ALIE_On_Mol_Surface'

mean_pos_alie_prop = 'r_NDDO_Mean_Pos_ALIE_On_Mol_Surface'

mean_neg_alie_prop = 'r_NDDO_Mean_Neg_ALIE_On_Mol_Surface'

sig_pos_alie_prop = 'r_NDDO_Pos_ALIE_Variance_On_Mol_Surface'

sig_neg_alie_prop = 'r_NDDO_Neg_ALIE_Variance_On_Mol_Surface'

sig_tot_alie_prop = 'r_NDDO_Tot_ALIE_Variance_On_Mol_Surface'

balance_alie_prop = 'r_NDDO_ALIE_Balance_On_Mol_Surface'

local_pol_alie_prop = 'r_NDDO_Avg_Abs_Dev_from_Mean_ALIE_On_Mo...

min_alea_prop = 'r_NDDO_Min_ALEA_On_Mol_Surface'

max_alea_prop = 'r_NDDO_Max_ALEA_On_Mol_Surface'

mean_alea_prop = 'r_NDDO_Mean_ALEA_On_Mol_Surface'

mean_pos_alea_prop = 'r_NDDO_Mean_Pos_ALEA_On_Mol_Surface'

mean_neg_alea_prop = 'r_NDDO_Mean_Neg_ALEA_On_Mol_Surface'

sig_pos_alea_prop = 'r_NDDO_Pos_ALEA_Variance_On_Mol_Surface'

sig_neg_alea_prop = 'r_NDDO_Neg_ALEA_Variance_On_Mol_Surface'

sig_tot_alea_prop = 'r_NDDO_Tot_ALEA_Variance_On_Mol_Surface'

balance_alea_prop = 'r_NDDO_ALEA_Balance_On_Mol_Surface'

local_pol_alea_prop = 'r_NDDO_Avg_Abs_Dev_from_Mean_ALEA_On_Mo...

mulliken_charge_prop = 'r_NDDO_Mulliken_Charge'

atomic_charge_prop = 'r_NDDO_NDDO_Charge'

esp_charge_prop = 'r_NDDO_ESP_Charge'

fe_prop = 'r_NDDO_Electrophilic_Frontier_Electron_Density'

fn_prop = 'r_NDDO_Nucleophilic_Frontier_Electron_Density'

se_prop = 'r_NDDO_Electrophilic_Superdelocalizability'

sn_prop = 'r_NDDO_Nucleophilic_Superdelocalizability'

sr_prop = 'r_NDDO_Radical_Superdelocalizability'

asp_prop = 'r_NDDO_Atom_Self_Polarizability'

maxat_esp_prop = 'r_NDDO_Max_surface_ESP'

minat_esp_prop = 'r_NDDO_Min_surface_ESP'

maxat_alie_prop = 'r_NDDO_Max_surface_ALIE'

minat_alie_prop = 'r_NDDO_Min_surface_ALIE'

maxat_alea_prop = 'r_NDDO_Max_surface_ALEA'

minat_alea_prop = 'r_NDDO_Min_surface_ALEA'

__abstractmethods__ = frozenset([])

Inherited from mopac_results.MopacResults (private): _abc_cache, _abc_negative_cache, _abc_negative_cache_version, _abc_registry

Properties

[hide private]

structure
A Schrodinger Structure object which is populated with output data.

str name of semi-empirical method (i.e. a MOPAC keyword) method

str name of output file generated by MOPAC. output_file

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)

set_method(self, value)

Overrides: mopac_results.MopacResults.set_method

set_output_file(self, value)

Overrides: mopac_results.MopacResults.set_output_file

set_final_structure(self, structure)

Set the final structure and update the coordinates to match the final geometry.

Overrides: mopac_results.MopacResults.set_final_structure

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.

Overrides: mopac_results.MopacResults.statusOk

get_error_text(self)

Get the error text set during the main MOPAC calculation. If there is no error text, returns the empty string.

Overrides: mopac_results.MopacResults.get_error_text

write_vis_files(self)

This function is not needed in this API

Overrides: mopac_results.MopacResults.write_vis_files

Class Variable Details

[hide private]

local_pol_esp_prop

Value:

'r_NDDO_Avg_Abs_Dev_from_Mean_ESP_On_Mol_Surface'

local_pol_alie_prop

Value:

'r_NDDO_Avg_Abs_Dev_from_Mean_ALIE_On_Mol_Surface'

local_pol_alea_prop

Value:

'r_NDDO_Avg_Abs_Dev_from_Mean_ALEA_On_Mol_Surface'

Property Details

[hide private]

structure

A Schrodinger Structure object which is populated with output data.

Get Method:: unreachable.structure(self)

method

Get Method:: unreachable.method(self)
Type:: str name of semi-empirical method (i.e. a MOPAC keyword)

output_file

Get Method:: unreachable.output_file(self)
Type:: str name of output file generated by MOPAC.

Class MopacResults71

__init__(self) (Constructor)

set_method(self, value)

set_output_file(self, value)

set_final_structure(self, structure)

statusOk(self)

get_error_text(self)

write_vis_files(self)

local_pol_esp_prop

local_pol_alie_prop

local_pol_alea_prop

structure

method

output_file

init(self)
(Constructor)