subproptools.qtaim_extract

qtaimExtract Tools for extracting data from sum files(and CC from agpviz), and calculating substituent properties specifically

Functions

extract_requested_bcp_props(data, atomList, ...)	Get BCP dict for requested bcps
extract_requested_cc_props(lapRhoCpAtoms, ...)	Get VSCC dict for requested atoms
extract_sub_props(data, subAtoms, sumFileNoExt)	returns a dictionary of all group properties - bcp, group, atomic, and vscc
find_all_connections(data)	Given lines of sumfile, finds all BCPs in file.
find_connected(data, negXAtomLabel, ...)	Given lines of sumfile, atom on -x label, and atom on origin Label, find atoms bonded to origin.
get_atom_vscc(filename, atomLabel, atomicProps)	Returns a dicitonary of the properties of VSCC for the atom
get_atomic_props(data)	Returns a dictionary of atomic properties
get_bcp_properties(data[, atPair])	Get BCP Properties for BCP between two atoms in list
get_cc_props(filename, atomLabel[, ...])	Gets all charge concentration properties for an atom
get_ldm(data)	Given lines of sum file, returns the LDM as defined by Matta
get_selected_bcps(data, bcp_list)	Given a list of bcps, return dictionary of bcp properties.
get_sub_di(data[, subAtomLabels])	Given lines of sum file and labels of atoms in substituent, return DI between substituent and rest of molecule
get_sub_props(atomDict, subAtoms, atomList)	Combine atomic properties together into group properties
get_xyz(data)	Given lines of sumfile, return dicitonary containing xyzcoordinates and atom labels
identify_vscc(multiccDict, atomDict, originAtom)	Filter charge concentrations for an atom to only return Valence Shell Charge Concentrations
sub_prop_frame(csvFile)	Given csv file, extract group properties for all files included and store properties