Package schrodinger :: Package application :: Package mopac :: Module results2012

Module results2012

This module parses and stores the results of a MOPAC2012 calculation. A MopacResults2012 class is populated with data from the MOPAC2012 output files using a text parser.

Classes

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MopacPropertyError

MopacNumericalError

MopacBasisError1

MopacBasisError2

MopacBasisError3

MopacBasisError4

MopacBasisError5

Mopac2012TextParser
Parser for the MOPAC2012 .out and .aux files.

MopacResults2012
A class to parse and store the results of a MOPAC2012 calculation.

Functions

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fortfloat(val)
Convert a floating point number in Fortran notation to a regular float.

check_memory_use(nvals, name)
Check memory requirment for a long list of floats.

update_props(props, key, value, precision=5)
Update the props dictionary with the key-value pair, performing consistency checks if the key already exists.

callback(regex)
This decorator is just a convenient way to populate the callbacks dictionary in the Mopac2012TextParser.

func(props, match, it)

Variables

[hide private]

MEMORY_WARNING = 10

SPACE = '\\s+'

INUM_REGEX = '(\\s*\\d+)'

DNUM_REGEX = '(\\s*\\+?\\-?\\d+\\.\\d+)'

FNUM_REGEX = '(\\s*\\+?\\-?\\d+\\.\\d+D[\\+,\\-]\\d+)'

__package__ = 'schrodinger.application.mopac'

Function Details

[hide private]

check_memory_use(nvals, name)

Check memory requirment for a long list of floats. Print message if size exceeds MEMORY_WARNING.

Parameters:

nvals (int)

callback(regex)

This decorator is just a convenient way to populate the callbacks dictionary in the Mopac2012TextParser. The associated functions themselves are not actually decorated.

func(props, match, it)

Decorators:

@callback(r'^ EIGENVECTORS\[(\d+)\]=')