def hessian(ddir, file_prefix):
""" generate hessian DataFile
"""
name = autofile.name.hessian(file_prefix)
writer_ = autofile.write.hessian
reader_ = autofile.read.hessian
return factory.DataFile(ddir=ddir,
name=name,
writer_=writer_,
reader_=reader_)
def zmatrix(ddir, file_prefix):
""" generate zmatrix DataFile
"""
name = autofile.name.zmatrix(file_prefix)
writer_ = autofile.write.zmatrix
reader_ = autofile.read.zmatrix
return factory.DataFile(ddir=ddir,
name=name,
writer_=writer_,
reader_=reader_)
def gradient(ddir, file_prefix):
""" generate gradient DataFile
"""
name = autofile.name.gradient(file_prefix)
writer_ = autofile.write.gradient
reader_ = autofile.read.gradient
return factory.DataFile(ddir=ddir,
name=name,
writer_=writer_,
reader_=reader_)
def geometry(ddir, file_prefix):
""" generate geometry DataFile
"""
name = autofile.name.geometry(file_prefix)
writer_ = autofile.write.geometry
reader_ = autofile.read.geometry
return factory.DataFile(ddir=ddir,
name=name,
writer_=writer_,
reader_=reader_)
def energy(ddir, file_prefix):
""" generate energy DataFile
"""
name = autofile.name.energy(file_prefix)
writer_ = autofile.write.energy
reader_ = autofile.read.energy
return factory.DataFile(ddir=ddir,
name=name,
writer_=writer_,
reader_=reader_)
def lennard_jones_sigma(ddir, file_prefix):
""" generate lennard_jones_sigma DataFile
"""
name = autofile.name.lennard_jones_sigma(file_prefix)
writer_ = autofile.write.lennard_jones_sigma
reader_ = autofile.read.lennard_jones_sigma
return factory.DataFile(ddir=ddir,
name=name,
writer_=writer_,
reader_=reader_)
def trajectory(ddir, file_prefix):
""" generate trajectory DataFile
"""
name = autofile.name.trajectory(file_prefix)
writer_ = autofile.write.trajectory
reader_ = _not_implemented
return factory.DataFile(ddir=ddir,
name=name,
writer_=writer_,
reader_=reader_)
def information(ddir, file_prefix, function=None):
""" generate information DataFile
"""
def writer_(inf_obj):
if function is not None:
assert autoinf.matches_function_signature(inf_obj, function)
inf_str = autofile.write.information(inf_obj)
return inf_str
def reader_(inf_str):
inf_obj = autofile.read.information(inf_str)
if function is not None:
assert autoinf.matches_function_signature(inf_obj, function)
return inf_obj
name = autofile.name.information(file_prefix)
return factory.DataFile(ddir=ddir,
name=name,
writer_=writer_,
reader_=reader_)
def output_file(ddir, file_prefix):
""" generate output file DataFile
"""
name = autofile.name.output_file(file_prefix)
return factory.DataFile(ddir=ddir, name=name)
