Package schrodinger :: Package application :: Package mopac :: Module results2012 :: Class MopacResults2012

Class MopacResults2012

                object --+    
                         |    
mopac_results.MopacResults --+
                             |
                            MopacResults2012

A class to parse and store the results of a MOPAC2012 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)

statusOk(self)
Needed to be consistent with legacy code

get_error_text(self)
Needed to be consistent with legacy code

populate_from_file(self, filename)
Parse "filename" containing MOPAC2012 output data.

set_final_structure(self, structure)
Compile parsed results into the structure.properties dictionary.

( list, list, list )

_get_basis_functions(self)
Get basis function exponents for each atom Note 0 implies no such basis function on that atom.

write_vis_files(self, jobname, nplot, gridres, gridext)
This function will call the Fortran routines to generate the 3D data and .vis files for plotting surfaces.

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

Class Variables

[hide private]

__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

statusOk(self)

Needed to be consistent with legacy code

Overrides: mopac_results.MopacResults.statusOk

get_error_text(self)

Needed to be consistent with legacy code

Overrides: mopac_results.MopacResults.get_error_text

set_final_structure(self, structure)

Compile parsed results into the structure.properties dictionary.

Overrides: mopac_results.MopacResults.set_final_structure

_get_basis_functions(self)

Get basis function exponents for each atom Note 0 implies no such basis function on that atom.

Returns: ( list, list, list ): zs = s-function exponents indexed by atom zp = p-function exponents indexed by atom zd = d-function exponents indexed by atom

write_vis_files(self, jobname, nplot, gridres, gridext)

This function will call the Fortran routines to generate the 3D data and .vis files for plotting surfaces.

Parameters:

nplot (int) - number of MOs to plot around HOMO/LUMO gap.

Overrides: mopac_results.MopacResults.write_vis_files

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 MopacResults2012

__init__(self) (Constructor)

set_method(self, value)

set_output_file(self, value)

statusOk(self)

get_error_text(self)

set_final_structure(self, structure)

_get_basis_functions(self)

write_vis_files(self, jobname, nplot, gridres, gridext)

structure

method

output_file

init(self)
(Constructor)