qmmd.mdsim.prepMTB

Attributes

ligand_dict
covbond_dict
SEPARATOR
index_dict_template
index_dict

Functions

find_line_index(→ int)	Find the index of a line containing a keyword.
map_index(→ Dict[str, Dict[str, Any]])	Map indices in a block of text based on a dictionary.
write_map_file(→ None)	Write mapped indices to a file.
pop_dict(→ Dict[str, Dict[str, Any]])	Populate a dictionary with mapped indices from an MTB file.

Module Contents

qmmd.mdsim.prepMTB.ligand_dict

qmmd.mdsim.prepMTB.covbond_dict

qmmd.mdsim.prepMTB.SEPARATOR = '    '

qmmd.mdsim.prepMTB.index_dict_template: Dict[str, Dict[str, Any]]

qmmd.mdsim.prepMTB.find_line_index(file_name: str, keyword: str, start_from: int = 0) → int

Find the index of a line containing a keyword.

qmmd.mdsim.prepMTB.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.

qmmd.mdsim.prepMTB.write_map_file(file_name: str, index_dict: Dict[str, Dict[str, Any]]) → None

Write mapped indices to a file.

qmmd.mdsim.prepMTB.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.

qmmd.mdsim.prepMTB.index_dict