예제 #1
0
파일: conftest.py 프로젝트: ajalan/MoleCoor 
def JP10CalcDistDev():
	""" A test of distance deviations, given a mapping


	"""
	a = MolecularCoordinates.readMOLFile('JP10A.mol')
	b = MolecularCoordinates.readMOLFile('JP10B.mol')
	#atomMap = {1:1, 2:2, 3:3, 4:4, 5:5, 6:6, 7:7, 8:8, 9:9, 10:10, 11:11, 12:12, 13:13, 14:14, 15:15, 16:16, 17:17, 18:18, 19:19, 20:20, 21:21, 22:22, 23:23, 24:24, 25:25, 26:26} #"correct" mapping
	#atomMap =  {1: 2, 2: 1, 3: 3, 4: 4, 5: 5, 6: 6, 7: 7, 8: 8, 9: 9, 10: 10, 11: 11, 12: 12, 13: 13, 14: 14, 15: 15, 16: 16, 17: 17, 18: 18, 19: 19, 20: 20, 21: 21, 22: 22, 23: 24, 24: 25, 25: 26, 26: 23}#test mapping #15
	atomMap = {1: 1, 2: 2, 3: 3, 4: 4, 5: 5, 6: 6, 7: 7, 8: 8, 9: 9, 10: 10, 11: 11, 12: 12, 13: 13, 14: 14, 15: 15, 16: 16, 17: 17, 18: 18, 19: 19, 20: 20, 21: 21, 22: 22, 23: 24, 24: 25, 25: 26, 26: 23} #test mapping #13
	(distDevAbs,distDevRel) = MolecularCoordinates.calcDistanceDeviationsGivenMapping(a, b, atomMap)
	distDevAbsMax = MolecularCoordinates.dictionaryMaxAbs(distDevAbs)
	distDevRelMax = MolecularCoordinates.dictionaryMaxAbs(distDevRel)
	print distDevAbsMax
예제 #2
0
파일: conftest.py 프로젝트: ajalan/MoleCoor 
def JP10CalcDistDev():
    """ A test of distance deviations, given a mapping


	"""
    a = MolecularCoordinates.readMOLFile("JP10A.mol")
    b = MolecularCoordinates.readMOLFile("JP10B.mol")
    # atomMap = {1:1, 2:2, 3:3, 4:4, 5:5, 6:6, 7:7, 8:8, 9:9, 10:10, 11:11, 12:12, 13:13, 14:14, 15:15, 16:16, 17:17, 18:18, 19:19, 20:20, 21:21, 22:22, 23:23, 24:24, 25:25, 26:26} #"correct" mapping
    # atomMap =  {1: 2, 2: 1, 3: 3, 4: 4, 5: 5, 6: 6, 7: 7, 8: 8, 9: 9, 10: 10, 11: 11, 12: 12, 13: 13, 14: 14, 15: 15, 16: 16, 17: 17, 18: 18, 19: 19, 20: 20, 21: 21, 22: 22, 23: 24, 24: 25, 25: 26, 26: 23}#test mapping #15
    atomMap = {
        1: 1,
        2: 2,
        3: 3,
        4: 4,
        5: 5,
        6: 6,
        7: 7,
        8: 8,
        9: 9,
        10: 10,
        11: 11,
        12: 12,
        13: 13,
        14: 14,
        15: 15,
        16: 16,
        17: 17,
        18: 18,
        19: 19,
        20: 20,
        21: 21,
        22: 22,
        23: 24,
        24: 25,
        25: 26,
        26: 23,
    }  # test mapping #13
    (distDevAbs, distDevRel) = MolecularCoordinates.calcDistanceDeviationsGivenMapping(a, b, atomMap)
    distDevAbsMax = MolecularCoordinates.dictionaryMaxAbs(distDevAbs)
    distDevRelMax = MolecularCoordinates.dictionaryMaxAbs(distDevRel)
    print distDevAbsMax
예제 #3
0
파일: conftest.py 프로젝트: ajalan/MoleCoor 
def DistinctJP10Conf():
    a = MolecularCoordinates.readMOLFile("JP10A.mol")
    b = MolecularCoordinates.readMOLFile("JP10B.mol")
    return MolecularCoordinates.checkConformationalEquivalence(b, a, Atol=0.10)
예제 #4
0
파일: conftest.py 프로젝트: ajalan/MoleCoor 
def Buckminsterfullerene():
    a = MolecularCoordinates.readMOLFile("c60_c.mol")
    b = MolecularCoordinates.readMOLFile("c60_c.mol")
    return MolecularCoordinates.checkConformationalEquivalence(b, a, Atol=0.01)
예제 #5
0
파일: conftest.py 프로젝트: ajalan/MoleCoor 
def DistinctJP10Conf():
	a = MolecularCoordinates.readMOLFile('JP10A.mol')
	b = MolecularCoordinates.readMOLFile('JP10B.mol')
	return MolecularCoordinates.checkConformationalEquivalence(b, a, Atol=0.10)
예제 #6
0
파일: conftest.py 프로젝트: ajalan/MoleCoor 
def Buckminsterfullerene():
	a = MolecularCoordinates.readMOLFile('c60_c.mol')
	b = MolecularCoordinates.readMOLFile('c60_c.mol')
	return MolecularCoordinates.checkConformationalEquivalence(b, a, Atol=0.01)