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.  

Functions
		Pr(numBins, rMax, selection='known', weights=None) return the unnormalized pairwise distance distribution function.       numBins specifies the granulaity of the distribution, and rMax specifies     the upper distance cutoff.       The calculation is performed using all atoms in selection       [all atoms whose positions have been defined, by default].       The optional weights array specifies a weight for each atom.      analyze(potList) perform analysis of SolnScatPot terms and return nicely formatted     summary.     A Chi^2 value is calculated based on the assumption that the weights are     1/sigma_i^2, where sigma_i is the error in the observed value of I_i.       The deviation value should be nonzero only for EnsembleSimulation     calculations with Ne>1. It is calculated as       Dev^2 = 1/Ne 1/Nk \sum_i \sum_j w_j * (I_ij-I_j)^2       where Nk is the number of datapoints and all values of I are normalized by     calcdScale, and multiplied by globCorrect.        useGlobs(term, globTable=[], globRules=[], verbose=0, weightFunction=<function <lambda> at 0x16d6cf8>) set up solnScatPot.SolnScatPot term to use the atom globbing     approximation.       globTable contains a list of list of atoms with in user-defined globs.     Atoms not specified in globTable are glob'ed by the pre-residue definitions     in the globRules dictionary.       globRules is a dictionary whose keys are upper case residue names     each entry containing a list of list of atom names to be globed.       weightFunction takes an atom as an argument and returns the relative     weight to give it within the glob.       Atoms in term.selection() which are not specified by globTable or by     globRules are placed into single-atom globs.

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')], ...} solventVolumeSets = {'svergun': {'C': 16.440000000000001, 'CH': 21.59, 'CH2': 26.739999999999998, 'CH3': 31.890000000000001, 'Ca': 31.890000000000001, 'Cu': 8.7799999999999994, 'Fe': 7.9900000000000002, 'H': 5.1500000000000004, 'MN': 9.1999999999999993, 'Mg': 17.16, ...}, 'tiede': {'Br': 26.52, 'C': 9.0, 'CH': 20.0, 'CH2': 21.0, 'CH3': 33.0, 'Ca': 31.0, 'Cl': 22.449999999999999, 'Cu(2)': 9.1999999999999993, 'Fe(2)': 8.3000000000000007, 'Fe(3)': 8.3000000000000007, ...}, 'xiaobing': {'Br': 26.52, 'C': 16.440000000000001, 'CH': 21.59, 'CH2': 26.739999999999998, 'CH3': 31.890000000000001, 'Ca': 31.890000000000001, 'Cl': 22.449999999999999, 'Cu(2)': 9.1999999999999993, 'Fe(2)': 8.3000000000000007, 'Fe(3)': 8.3000000000000007, ...}} vol = {'Br': 26.52, 'C': 16.440000000000001, 'CH': 21.59, 'CH2': 26.739999999999998, 'CH3': 31.890000000000001, 'Ca': 31.890000000000001, 'Cl': 22.449999999999999, 'Cu(2)': 9.1999999999999993, 'Fe(2)': 8.3000000000000007, 'Fe(3)': 8.3000000000000007, ...}