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- XPLOR_makeTable(xplorSim=None)
- Return a XPLOR-formatted restraint table as a string for the
specified xplorSimulation.XplorSimulation.
- Xplor_readNEF(block, nefRestraintName=None, xplorSim=None, verbose=True)
- Read Torsion angle restraints from the saveframe in the block argument
into the specified xplorSimulation.XplorSimulation process (the
current XplorSimulation, by default).
Alternatively, the block argument could be an object returned by
nefTools.readNEF(). In this case, the dihedral restraint given by
nefRestraintName is read, or if that argument is None, and there is a
single dihedral restraint table in the NEF data block, that is read, while
if there is more than one such table an exception is raised.
- Xplor_writeNEF(name, xplorSim=None, origin=None)
- Return a formatted NEF record for the torsion angle restraints in the
specified xplorSimulation.XplorSimulation as a string with the
specified saveframe name. The optional original argument can be used to
specify the source of the restraints.
- readNEF(block, nefRestraintName=None, sim=None, useSegid=True, verbose=True)
- Read Torsion angle restraints from the saveframe in the block argument
with the atom identities present in the specified
simulation.Simulation sim (the current Simulation, by default).
Alternatively, the block argument could be an object returned by
nefTools.readNEF(). In this case, the dihedral restraint given by
nefRestraintName is read, or if that argument is None, and there is a
single dihedral restraint table in the NEF data block, that is read, while
if there is more than one such table an exception is raised.
If useSegid is False, the segment name specified in the NEF restraint is
ignored.
The resulting restraints in XPLOR format are returned as a string.
- readSegResName(line)
- return tuple of (segid, resid, resname, atomname) parsed from the
input string
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