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RES_NAME, CHAIN_ID, + RES_SEQ_NB, RES_INSER_CODE, COORD_X, COORD_Y, COORD_Z, + OCCUPANCY, TEMP_FACT, ELEM_SYMBOL, ATOM_CHARGE): + + self.ATOM_ID = ATOM_ID + self.ATOM_NAME = ATOM_NAME + self.ALT_LOCAT = ALT_LOCAT + self.RES_NAME = RES_NAME + self.CHAIN_ID = CHAIN_ID + self.RES_SEQ_NB = RES_SEQ_NB + self.RES_INSER_CODE = RES_INSER_CODE + self.COORD_X = COORD_X + self.COORD_Y = COORD_Y + self.COORD_Z = COORD_Z + self.OCCUPANCY = OCCUPANCY + self.TEMP_FACT = TEMP_FACT + self.ELEM_SYMBOL = ELEM_SYMBOL + self.ATOM_CHARGE = ATOM_CHARGE diff --git a/src/pdb.py b/src/pdb.py new file mode 100644 index 0000000..73fda80 --- /dev/null +++ b/src/pdb.py @@ -0,0 +1,68 @@ +import sys +#import collections + + +# custom imports +from atom import * + +class PDBFile: + + def getContent(self, filename): + with open(filename) as f: + return(f.readlines()) + + def getHeader(self): + #Metadata = collections.namedtuple("Metadata", ["header", "compound", "source", "author"]) + Metadata = {} + for line in self.rawLines: + # no need to continue if meta are complete + if(len(Metadata) <4): + if(line[0:10] == "HEADER "): + Metadata['header']=line + elif(line[0:10] == "COMPND 2"): + Metadata['compound']=line + elif(line[0:10] == "SOURCE 2"): + Metadata['source']=line + elif(line[0:10] == "AUTHOR "): + Metadata['author']=line + else: + # if meta are complete, stop parsing + break + return(Metadata) + + def getAtoms(self): + self.ATOMS = [] + + for line in self.rawLines: + if line.startswith("ATOM" or "HETATM"): + atom = Atom(ATOM_ID = int(line[6:11].strip()), + ATOM_NAME = line[12:16].strip(), + ALT_LOCAT = line[16:17].strip(), + RES_NAME = line[17:20].strip(), + CHAIN_ID = line[21:22].strip(), + RES_SEQ_NB = int(line[22:26].strip()), + RES_INSER_CODE = line[26:27].strip(), + COORD_X = float(line[30:38].strip()), + COORD_Y = float(line[38:46].strip()), + COORD_Z = float(line[46:54].strip()), + OCCUPANCY = float(line[54:60].strip()), + TEMP_FACT = float(line[60:66].strip()), + ELEM_SYMBOL = line[76:78].strip(), + ATOM_CHARGE = line[78:80].strip()) + self.ATOMS.append(atom) + + + def __init__(self, filename): + self.rawLines = self.getContent(filename) + self.Metadata = self.getHeader() + self.getAtoms() + for elem in self.Metadata : + print(self.Metadata[elem], end="") + + +if __name__ == "__main__": + if(len(sys.argv)<2): + print("Not enough arguments! Run with --help to learn more about proper" + "call structure and parameters.") + else: + pdbFile = PDBFile(sys.argv[1])