solnScatPotTools |
index |
tools to aid in setup/analysis of potential terms employing solution
scattering data.
this module provides functions to simplify the analysis of
solnScatPot.SolnScatPot potential terms.
Classes | ||||||||||
|
Functions | ||
|
Data | ||
globRules = {'ADE': [('P', 'O1P', 'O2P'), ("O5'", "C5'"), ("O3'", "C3'"), ("O4'", "C4'"), ("C1'", "C2'"), ('N1', 'C2'), ('N3', 'C4'), ('C5', 'C6', 'N6'), ('N7', 'C8', 'N9')], 'ALA': [('C', 'O', 'N', 'HN'), ('CA', 'HA', 'CB', 'HB1', 'HB2', 'HB3')], 'ARG': [('C', 'O', 'N', 'HN'), ('CA', 'HA', 'CB', 'HB1', 'HB2', 'CG', 'HG1', 'HG2'), ('CD', 'HD1', 'HD2', 'NE', 'HE', 'CZ', 'NH1', 'NH2', 'HH11', 'HH12', 'HH21', 'HH22')], 'ASN': [('C', 'O', 'N', 'HN'), ('CA', 'HA', 'CB', 'HB1', 'HB2'), ('CG', 'OD1', 'ND2', 'HD21', 'HD22')], 'ASP': [('C', 'O', 'N', 'HN'), ('CA', 'HA', 'CB', 'HB1', 'HB2'), ('CG', 'OD1', 'OD2')], 'CYS': [('C', 'O', 'N', 'HN'), ('CA', 'HA', 'CB', 'HB1', 'HB2', 'SG', 'HG')], 'CYT': [('P', 'O1P', 'O2P'), ("O5'", "C5'"), ("O3'", "C3'"), ("O4'", "C4'"), ("C1'", "C2'"), ('N1', 'C2', 'O2'), ('N3', 'C4', 'N4'), ('C5', 'C6')], 'GLN': [('C', 'O', 'N', 'HN'), ('CA', 'HA', 'CB', 'HB1', 'HB2', 'CG', 'HG1', 'HG2'), ('CD', 'OE1', 'NE2', 'HE21', 'HE22')], 'GLU': [('C', 'O', 'N', 'HN'), ('CA', 'HA', 'CB', 'HB1', 'HB2', 'CG', 'HG1', 'HG2'), ('CD', 'OE1', 'OE2')], 'GLY': [('C', 'O', 'N', 'HN'), ('CA', 'HA1', 'HA2')], ...} params = {'Br': (26.52, 1.6824786822618245), 'C': (16.44, 1.4345829602682996), 'CH': (21.59, 1.5709991296307175), 'CH2': (26.74, 1.6871182809580803), 'CH3': (31.89, 1.7891355151247366), 'Ca': (31.89, 1.7891355151247366), 'Cl': (22.45, 1.5915874724077386), 'Cu(2)': (9.2, 1.1821910653824932), 'Fe(2)': (8.3, 1.1423111811746613), 'Fe(3)': (8.3, 1.1423111811746613), ...} solventParamSets = {'svergun': {'C': (16.52189547022142, 1.58), 'CH': (21.688370252755973, 1.73), 'CH2': (26.521848780380633, 1.85), 'CH3': (32.02486353433834, 1.97), 'Ca': (32.02486353433834, 1.97), 'Cu': (8.78452975554819, 1.28), 'Fe': (7.986447935410647, 1.24), 'H': (5.131448118842135, 1.07), 'H2O': (19.3, 1.5133666759556506), 'MN': (9.2027720799157, 1.3), ...}, 'tiede': {'Br': (26.52, 1.6824786822618245), 'C': (9.0, 1.1735616258720787), 'CH': (20.0, 1.5314461446813734), 'CH2': (21.0, 1.556556282112301), 'CH3': (33.0, 1.8096574578554767), 'Ca': (31.0, 1.7723342420376789), 'Cl': (22.45, 1.5915874724077386), 'Cu(2)': (9.2, 1.1821910653824932), 'Fe(2)': (8.3, 1.1423111811746613), 'Fe(3)': (8.3, 1.1423111811746613), ...}, 'xiaobing': {'Br': (26.52, 1.6824786822618245), 'C': (16.44, 1.4345829602682996), 'CH': (21.59, 1.5709991296307175), 'CH2': (26.74, 1.6871182809580803), 'CH3': (31.89, 1.7891355151247366), 'Ca': (31.89, 1.7891355151247366), 'Cl': (22.45, 1.5915874724077386), 'Cu(2)': (9.2, 1.1821910653824932), 'Fe(2)': (8.3, 1.1423111811746613), 'Fe(3)': (8.3, 1.1423111811746613), ...}} solventVolumeSets = {'svergun': {'C': (16.52189547022142, 1.58), 'CH': (21.688370252755973, 1.73), 'CH2': (26.521848780380633, 1.85), 'CH3': (32.02486353433834, 1.97), 'Ca': (32.02486353433834, 1.97), 'Cu': (8.78452975554819, 1.28), 'Fe': (7.986447935410647, 1.24), 'H': (5.131448118842135, 1.07), 'H2O': (19.3, 1.5133666759556506), 'MN': (9.2027720799157, 1.3), ...}, 'tiede': {'Br': (26.52, 1.6824786822618245), 'C': (9.0, 1.1735616258720787), 'CH': (20.0, 1.5314461446813734), 'CH2': (21.0, 1.556556282112301), 'CH3': (33.0, 1.8096574578554767), 'Ca': (31.0, 1.7723342420376789), 'Cl': (22.45, 1.5915874724077386), 'Cu(2)': (9.2, 1.1821910653824932), 'Fe(2)': (8.3, 1.1423111811746613), 'Fe(3)': (8.3, 1.1423111811746613), ...}, 'xiaobing': {'Br': (26.52, 1.6824786822618245), 'C': (16.44, 1.4345829602682996), 'CH': (21.59, 1.5709991296307175), 'CH2': (26.74, 1.6871182809580803), 'CH3': (31.89, 1.7891355151247366), 'Ca': (31.89, 1.7891355151247366), 'Cl': (22.45, 1.5915874724077386), 'Cu(2)': (9.2, 1.1821910653824932), 'Fe(2)': (8.3, 1.1423111811746613), 'Fe(3)': (8.3, 1.1423111811746613), ...}} |