qmmd.mdsim.prepMTB
==================

.. py:module:: qmmd.mdsim.prepMTB


Attributes
----------

.. autoapisummary::

   qmmd.mdsim.prepMTB.ligand_dict
   qmmd.mdsim.prepMTB.covbond_dict
   qmmd.mdsim.prepMTB.SEPARATOR
   qmmd.mdsim.prepMTB.index_dict_template
   qmmd.mdsim.prepMTB.index_dict


Functions
---------

.. autoapisummary::

   qmmd.mdsim.prepMTB.find_line_index
   qmmd.mdsim.prepMTB.map_index
   qmmd.mdsim.prepMTB.write_map_file
   qmmd.mdsim.prepMTB.pop_dict


Module Contents
---------------

.. py:data:: ligand_dict

.. py:data:: covbond_dict

.. py:data:: SEPARATOR
   :value: '    '


.. py:data:: index_dict_template
   :type:  Dict[str, Dict[str, Any]]

.. py:function:: find_line_index(file_name: str, keyword: str, start_from: int = 0) -> int

   Find the index of a line containing a keyword.


.. py:function:: map_index(block: List[str], sep_num: int, map_dict: Dict[str, str], index_dict: Dict[str, Dict[str, Any]], dof: str, reverse: int = 0) -> Dict[str, Dict[str, Any]]

   Map indices in a block of text based on a dictionary.


.. py:function:: write_map_file(file_name: str, index_dict: Dict[str, Dict[str, Any]]) -> None

   Write mapped indices to a file.


.. py:function:: pop_dict(index_dict: Dict[str, Dict[str, Any]], org_mtb_file: str, map_dict: Dict[str, str]) -> Dict[str, Dict[str, Any]]

   Populate a dictionary with mapped indices from an MTB file.


.. py:data:: index_dict