class one_gaussian_agarwal_1978(object):
source = "Agarwal, R.C. (1978). Acta Cryst. A34, 791-809, Table 3."
source_short = "Agarwal (1978)"
table = {
"C": gaussian([5.9074], [1.2913]),
"N": gaussian([7.0411], [0.2065]),
"O": gaussian([8.1561], [-0.8941]),
"S": gaussian([15.8448], [-2.1392]),
}
class two_gaussian_agarwal_isaacs(object):
source = "ccp4/lib/data/atomsf.lib Revision 1.4, Thu Feb 13 14:10:58 1997 UTC"
source_short = "CCP4 atomsf.lib Rev. 1.4"
table = {
"H": gaussian([0.7932, 0.1949], [24.2157, 2.1089]),
"C": gaussian([2.9972, 2.9791], [30.016701, 2.8886]),
"N": gaussian([2.9924, 3.9986], [25.3766, 3.5004]),
"O": gaussian([2.4485, 5.5589], [24.756199, 4.1372]),
"S": gaussian([5.5480, 10.4241], [33.7108, 1.9034]),
}
class two_gaussian_agarwal_1978(object):
source = "Agarwal, R.C. (1978). Acta Cryst. A34, 791-809, Table 1."
source_short = "Agarwal (1978)"
table = {
"H": gaussian([0.4866, 0.5098], [34.1284, 8.8996]),
"C": gaussian([3.0102, 2.9705], [29.9132, 2.8724]),
"N": gaussian([3.0492, 3.9432], [25.0383, 3.4059]),
"O": gaussian([3.2942, 4.6968], [20.0401, 3.1184]),
"S": gaussian([5.6604, 10.3140], [33.0400, 1.8160]),
"Fe3+": gaussian([10.3568, 12.6329], [8.1324, 0.8137]),
"Fe2+": gaussian([11.6635, 12.3057], [9.0361, 0.5749]),
"Zn2+": gaussian([5.7826, 22.2163], [11.7082, 1.8234]),
"Ba2+": gaussian([12.1432, 41.8442], [21.7090, 1.4090]),
}
def __getinitargs__(self): return (self.stol, gaussian(self), self.max_error)
def best_approximation(scattering_type):
if (scattering_type == "const"):
return gaussian(1)
if (scattering_type == "TX" or scattering_type == "XX"):
return gaussian(1)
return wk1995(scattering_type, True).fetch()
def best_approximation(scattering_type):
if (scattering_type == "const"):
return gaussian(1)
if scattering_type in ["TX", "XX", "AX"]:
return gaussian(1)
return wk1995(scattering_type, True).fetch()
def __getinitargs__(self):
return (self.stol, gaussian(self), self.max_error)
