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- analyze(potList)
- perform analysis of CSTMagPot terms and return nicely formatted
summary
- calcSlopeIntercept(terms, verbose=False)
given a sequence of CSTMagPot terms, determine the slope and magnitude
to minimize (sigma_calcd - sigma_obsd)^2 and set cstOffset and cstScale
for each of the terms.
- create_CSTMagPot(name, surfName, file=None, restraints='', segid=None)
Create a CSTMagPot term with magnitudes appropriate for the specified
surfaces referenced by surfName. Restraints can be specified by
filename or string using the file or restraints arguments, respectively.
create_CSTMagPot supports a simplified assignment table in which
name, assign pairs can be replaced with a single statement ca_assign of
the form:
ca_assign resid s11 s22 s33
Dihedral angles appropriate for the C-alpha atom phi and psi angles are
selected by this statement. The segid id argument can be used to specify
the segment name for the ca_assign statements.
- readSurface2D(surfID)
- read three 2D surfaces from a format of
phi1 phi2 s11 s22 s33
all other nonempty lines should start with a #
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