Ejemplo n.º 1
0
def angleTertiaryAmine (atomNitrogen, atomCounterIon, listAtomLigand):
    """Calcul for nitrogen and counter ion angles
    in: atom nitrogen, atom Counter Ions
    out: list of 3 angles"""
    
    matrix = atomNitrogen["connect"]
    if len(matrix) < 4:
        print "Atom does not 3 bonds !!"
        return

    else:

        carbon1 = retrieveAtom.serial(matrix[1], listAtomLigand)
        carbon2 = retrieveAtom.serial(matrix[2], listAtomLigand)
        carbon3 = retrieveAtom.serial(matrix[3], listAtomLigand)

        distanceNitrogenCounterIon = distanceTwoatoms(atomNitrogen, atomCounterIon)

        distanceCarbon1CounterIon = distanceTwoatoms(atomCounterIon, carbon1)
        distanceCarbon2CounterIon = distanceTwoatoms(atomCounterIon, carbon2)
        distanceCarbon3CounterIon = distanceTwoatoms(atomCounterIon, carbon3)

        distanceNitrogenCarbon1 = distanceTwoatoms(atomNitrogen, carbon1)
        distanceNitrogenCarbon2 = distanceTwoatoms(atomNitrogen, carbon2)
        distanceNitrogenCarbon3 = distanceTwoatoms(atomNitrogen, carbon3)


        angle1 = degrees(acos((distanceNitrogenCarbon1 * distanceNitrogenCarbon1 + distanceNitrogenCounterIon * distanceNitrogenCounterIon - distanceCarbon1CounterIon * distanceCarbon1CounterIon) / (2 * distanceNitrogenCarbon1 * distanceNitrogenCounterIon)))
        angle2 = degrees(acos((distanceNitrogenCarbon2 * distanceNitrogenCarbon2 + distanceNitrogenCounterIon * distanceNitrogenCounterIon - distanceCarbon2CounterIon * distanceCarbon2CounterIon) / (2 * distanceNitrogenCarbon2 * distanceNitrogenCounterIon)))
        angle3 = degrees(acos((distanceNitrogenCarbon3 * distanceNitrogenCarbon3 + distanceNitrogenCounterIon * distanceNitrogenCounterIon - distanceCarbon3CounterIon * distanceCarbon3CounterIon) / (2 * distanceNitrogenCarbon3 * distanceNitrogenCounterIon)))

        return [angle1, angle2, angle3]
Ejemplo n.º 2
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def retrieveAtomConnected(atom, listAtom):
    """retrieve list atom connected
    in: atom, list atoms
    out: list atoms connected"""

    listAtom = []
    atom = retrieveAtom.serial(int(atom), listAtom)
    connectMatrix = atom['connect']
    for i in connectMatrix:
        listAtom.append(retrieveAtom.serial(i, listAtom))
    return listAtom
Ejemplo n.º 3
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def connectMatrixSerialToConnectMatrixElement(connectMatrixSerial, listAtom):
    '''transform Connect matrix with serial 
    in: connect matrix serial, list atom
    out: list -> matrix connect element'''

    link = []
    for serial in connectMatrixSerial:
        try : link.append(retrieveAtom.serial(int(serial), listAtom)["element"])
        except : pass
    return link
Ejemplo n.º 4
0
def AngleSecondaryFromLig(atomN, atom_neighbor, l_atom_lig):
    """Calcul for nitrogen and neighbor
    in: atom nitrogen, atom neighbor
    out: angle between muddle of 2 cabones and N and neigbbor"""
    
    l_connect = atomN["connect"]
    if len(l_connect) < 3:
        print "Atom does not 2 bonds !!"
        return

    else:

        atomC1 = retrieveAtom.serial(l_connect[1], l_atom_lig)
        atomC2 = retrieveAtom.serial(l_connect[2], l_atom_lig)
        
        angle1 = Angle3Atoms (atomC1, atomN, atom_neighbor)
        angle2 = Angle3Atoms (atomC2, atomN, atom_neighbor)
        
        return [angle1, angle2]
Ejemplo n.º 5
0
def appendAtomConnect(atom, listRetrive, atomLigand):
    
    listSerial = []
    for atomRetrieve in listRetrive :
        listSerial.append(atomRetrieve["serial"])
    
    for serialAtom in atom["connect"] :
        if not serialAtom in listSerial : 
            atom = retrieveAtom.serial(serialAtom, atomLigand)
            if atom != 0 :
                listRetrive.append(atom)
Ejemplo n.º 6
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def coplanar (atom, l_atom_ligand):
    """Calculate the orthogonal distance between nitrogen atom of tertiary amine and plan with 3 carbons connect
    in : - atom of nitrogen -> dictionnary
         - all atom of ligand -> list of atom dictionnary
    out : - distance -> float"""

    matrix = atom["connect"]
    if len(matrix) < 4:
        print "Atom does not 3 bonds !!"
        return

    else:
        point = [float(retrieveAtom.serial(matrix[0], l_atom_ligand)["x"]), float(retrieveAtom.serial(matrix[0], l_atom_ligand)["y"]), float(retrieveAtom.serial(matrix[0], l_atom_ligand)["z"])]

        d = symbols("d")
        
        atom1 = retrieveAtom.serial(matrix[1], l_atom_ligand)
        atom2 = retrieveAtom.serial(matrix[2], l_atom_ligand)
        atom3 = retrieveAtom.serial(matrix[3], l_atom_ligand)
        
        point1 = [float(atom1["x"]), float(atom1["y"]), float(atom1["z"])]
        point2 = [float(atom2["x"]), float(atom2["y"]), float(atom2["z"])]
        point3 = [float(atom3["x"]), float(atom3["y"]), float(atom3["z"])]


        v1 = [point3[0] - point1[0], point3[1] - point1[1], point3[2] - point1[2]]
        v2 = [point2[0] - point1[0], point2[1] - point1[1], point2[2] - point1[2]]
        a = v1[1] * v2[2] - v1[2] * v2[1]
        b = v1[2] * v2[0] - v1[0] * v2[2]
        c = v1[0] * v2[1] - v1[1] * v2[0]

        d = float(solve(a * point1[0] + b * point1[1] + c * point1[2] - d, d)[0])

        nominator = abs(a * point[0] + b * point[1] + c * point[2] - d)
        denominator = (a ** 2 + b ** 2 + c ** 2) ** (1 / 2)

        distance = nominator / denominator

        return distance
Ejemplo n.º 7
0
def cycleOnlyTestCarbon(serialFirst, serialTest, serialPrevious, atomLigand, test, flagNitrogen) :
    atomTest = retrieveAtom.serial(serialTest, atomLigand)
    
    if serialFirst == atomTest["serial"] and test == 0: 
        return 1
    
    if atomTest == 0 : 
        return 0
    
    if atomTest ["element"] != "C" and test != 0 and serialFirst != serialTest:
        return 0
    

    for conect in atomTest["connect"] : 
        atomSecond = retrieveAtom.serial(conect , atomLigand)
        if atomSecond == 0 : 
            return 0
        
        elif  atomSecond["element"] == "N" : 
            flagNitrogen = flagNitrogen + 1
            if flagNitrogen > 3 :
                return 0
            else : 
                continue
            
        elif  atomSecond["element"] != "C" : 
            return 0    
         
    if test == 0 : 
        return 0
    
    for serialConnect in atomTest["connect"][1:] : 
        if serialConnect != serialPrevious : 
            if cycleOnlyTestCarbon(serialFirst, serialConnect, serialTest, atomLigand, test - 1, flagNitrogen) == 1 : 
                return 1

    return 0
Ejemplo n.º 8
0
def controlLenCNBond (listAtomLigand, listDistance):
    """For each CN bond in list atom ligand, retrieve distance between C and N
    in: list atom ligand, list distance retrieve
    out: append in list ligand the distance"""


    for atom in listAtomLigand:
        if atom["element"] == "N":
            matrixConnect = atom["connect"]

            for serial in matrixConnect:
                atomConect = retrieveAtom.serial(serial, listAtomLigand)

                if atomConect != 0  and atomConect["element"] == "C":
                        distance = calcul.distanceTwoatoms(atom, atomConect)
                        listDistance.append(distance)
Ejemplo n.º 9
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def cycle3(serialFirst, serialTest, serialPrevious, atomLigand, test) :
    atomTest = retrieveAtom.serial(serialTest, atomLigand)
    if atomTest == 0 : 
        return 0
    
    if serialFirst in atomTest["connect"] and  serialFirst != serialTest and serialFirst != serialPrevious : 
        return 1
    
    if test == 0 : 
        return 0
    
    for serialConnect in atomTest["connect"][1:] : 
        if serialConnect != serialPrevious : 
            if cycle3(serialFirst, serialConnect, serialTest, atomLigand, test - 1) == 1 : 
                return 1
            
    return 0
Ejemplo n.º 10
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def anglePrimaryAmine(atomNitrogen, atomCounterIon, atomLigands):
    """Calcul for nitrogen and counter ion angles
    in: atom nitrogen, atom Counter Ions
    out: list of 2 angles"""
    
    matrix = atomNitrogen["connect"]
    if len(matrix) < 2:
        print "Atom does not 1 bonds !!"
        return

    else:

        carbon1 = retrieveAtom.serial(matrix[1], atomLigands)
        distanceNitrogenCounterIon = distanceTwoatoms(atomNitrogen, atomCounterIon)
        distanceCarbon1CounterIon = distanceTwoatoms(atomCounterIon, carbon1)
        distanceNitrogenCarbon1 = distanceTwoatoms(atomNitrogen, carbon1)

        angle1 = degrees(acos((distanceNitrogenCarbon1 * distanceNitrogenCarbon1 + distanceNitrogenCounterIon * distanceNitrogenCounterIon - distanceCarbon1CounterIon * distanceCarbon1CounterIon) / (2 * distanceNitrogenCarbon1 * distanceNitrogenCounterIon)))

        return [angle1]
Ejemplo n.º 11
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    atomLigand = loadFile.ligandInPDBConnectMatrixLigand(pdb, ligand)
    writePDBfile.globalStruct(ligand + "_" + pdb + ".pdb", atomLigand)
    nbAtom = len(atomLigand)
    # print atomLigand

    searchPDB.cycleGlobal(atomLigand)
#    print atomLigand
    listResult = []
    for atom in atomLigand : 
        if atom["element"] == "N" or atom["element"] == "O" or atom["element"] == "C":  # impact point
            if atom["cycle"] == 1 : 
                cycleRetrieve = retrieveAtom.cycle(atom, atomLigand)
                listResult.append(cycleRetrieve)
                continue
            for serialAtom in atom["connect"] : 
                atomRetrieve = retrieveAtom.serial(serialAtom, atomLigand)
                if atomRetrieve == 0 :
                    continue
                if atomRetrieve["cycle"] == 1 : 
                    cycleRetrieve = retrieveAtom.cycle(atom, atomLigand)
                    listResult.append(cycleRetrieve)
                    continue
                
    tool.checkListResult(listResult)
    nbStruct = 1
    for element in listResult : 
        writePDBfile.globalStruct(ligand + "_" + pdb + "_" + str(nbStruct) + ".pdb", element)
        nbStruct = nbStruct + 1
    
    j = j + 1