Package schrodinger :: Package infra :: Module mmim

Module mmim

Wrapper classes and functions for dealing with the MMIM library, which is used to read & write Impact and QSite input files.

See MMIMDict documentation for more details.

Classes

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MMIMArgList
A class to provide list-like access to MMIM array properties.

MMIMDict
A class for setting and getting MMIM keyword values.

Functions

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_convert_to_bool(value)

_convert_to_float_array(value)

_convert_to_string_array(value)

_convert_to_int_array(value)

_convert_to_bool_array(value)

_get_handlers(key)
Retrieve the mmim functions to use in getting and setting the provided key (integer or string).

_get_key_data(key)
Given a key (as integer or string), return a tuple of the *integer* key and the enumerated list endpoint for the key's argument type.

convert_string(key, value)
Given a key (integer or string) and a value (string), try to convert the value to the proper type for this keyword.

Variables

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_arg_handlers = {110: (0, <schrodinger.infra.mm._Wrapper insta...

_arg_endpoints = [110, 118, 193, 216, 345, 369, 480, 497]

_arg_converters = {mm.MMIM_ARG_STRING_END: lambda x: x, mm.MMI...

_arg_names = {110: 'boolean', 118: 'boolean array', 193: 'inte...

__package__ = 'schrodinger.infra'

Function Details

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_get_handlers(key)

Retrieve the mmim functions to use in getting and setting the provided key (integer or string).

Returns a tuple of (get function, set function, array length function). If the data type is not an array, the array length function is None.

convert_string(key, value)

Given a key (integer or string) and a value (string), try to convert the value to the proper type for this keyword. Return converted value.

Variables Details

[hide private]

_arg_handlers

Value:

{mm.MMIM_ARG_BOOL_END:(mm.MMIM_ARG_BOOL_BEGIN, mm.mmim_handle_get_arg_
bool, mm.mmim_handle_set_arg_bool, None), mm.MMIM_ARG_BOOL_ARRAY_END:(
mm.MMIM_ARG_BOOL_ARRAY_BEGIN, mm.mmim_handle_get_indexed_arg_bool, mm.
mmim_handle_set_indexed_arg_bool, mm.mmim_handle_get_indexed_arg_bool_
count), mm.MMIM_ARG_FLOAT_END:(mm.MMIM_ARG_FLOAT_BEGIN, mm.mmim_handle
_get_arg_float, mm.mmim_handle_set_arg_float, None), mm.MMIM_ARG_FLOAT
_ARRAY_END:(mm.MMIM_ARG_FLOAT_ARRAY_BEGIN, mm.mmim_handle_get_indexed_
arg_float, mm.mmim_handle_set_indexed_arg_float, mm.mmim_handle_get_in
...

_arg_converters

Value:

{mm.MMIM_ARG_STRING_END: lambda x: x, mm.MMIM_ARG_INT_END: int, mm.MMI
M_ARG_BOOL_END: _convert_to_bool, mm.MMIM_ARG_FLOAT_END: float, mm.MMI
M_ARG_FLOAT_ARRAY_END: _convert_to_float_array, mm.MMIM_ARG_INT_ARRAY_
END: _convert_to_int_array, mm.MMIM_ARG_STRING_ARRAY_END: _convert_to_
string_array, mm.MMIM_ARG_BOOL_ARRAY_END: _convert_to_bool_array,}

_arg_names

Value:

{110: 'boolean',
 118: 'boolean array',
 193: 'integer',
 216: 'integer array',
 345: 'float',
 369: 'float array',
 480: 'string',
 497: 'string array'}