Source code for AlloViz.Wrappers.correlationplus_w

"""correlationplus wrapper

It calculates the Pearson's correlation and the Linear Mutual Information (LMI) of the residues'
CA atoms, and also the Pearson's correlation of the residues' backbone dihedral angles 
(Phi, Psi) and their average.

"""

from .Base import lazy_import, Base, Combined_Dihs_Avg

imports = {
"_corrplus": ".Packages.correlationplus.correlationplus.calculate",
}

for key, val in imports.items():
    exec(f"{key} = lazy_import(*{key, val})")
    
    
    


class correlationplus_CA_Pear(Base):
    """correlationplus' Pearson's correlation of CA atoms
    """


    def _computation(self, xtc):
        corr = _corrplus.calcMDnDCC(self._pdbf, self._trajs[xtc], saveMatrix = False)
        return corr, xtc



        
        
        


class correlationplus_CA_LMI(correlationplus_CA_Pear):
    """correlationplus' LMI of CA atoms
    """    


    def _computation(self, xtc):
        corr = _corrplus.calcMD_LMI(self._pdbf, self._trajs[xtc], saveMatrix = False)
        return corr, xtc


        
        
        
# class correlationplus_COM_Pear(Use_COM, correlationplus_CA_Pear):
#     """correlationplus' Pearson's correlation of residues' COM
#     """
#     pass
        

        
        
# class correlationplus_COM_LMI(Use_COM, correlationplus_CA_LMI):
#     """correlationplus' LMI of residues' COM
#     """    
#     pass

        
        
        


class correlationplus_Psi(Base):
    """correlationplus' Pearson's correlation of Psi backbone dihedral
    """
    def __new__(cls, protein, d):
        new = super().__new__(cls, protein, d)
        new._dih = "psi"
        return new
    


    def _computation(self, xtc):
        """"""
        corr = _corrplus.calcMDsingleDihedralCC(self._pdbf, self._trajs[xtc], dihedralType = self._dih, saveMatrix = False) # outputs a n_res x n_res matrix nevertheless
        return corr, xtc, self._d["_dihedral_residx"]()


    
    
    


class correlationplus_Phi(correlationplus_Psi):
    """correlationplus' Pearson's correlation of Phi backbone dihedral
    """
    def __new__(cls, protein, d):
        new = super().__new__(cls, protein, d)
        new._dih = "phi"
        return new


        

# class correlationplus_Omega(correlationplus_Psi):
#     """correlationplus' Pearson's correlation of Omega backbone dihedral
#     """
#     def __new__(cls, protein, d):
#         new = super().__new__(cls, protein, d)
#         new._dih = "omega"
#         return new

        
        


class correlationplus_Backbone_Dihs(Combined_Dihs_Avg, correlationplus_CA_Pear):
    """correlationplus' combination of the backbone dihedrals' Pearson's correlations by
    averaging
    """
    def __new__(cls, protein, d):
        new = super().__new__(cls, protein, d)
        new._dihs = ["Phi", "Psi"]#, "Omega"]
        return new