def export_fits(self):
hdf = h5py.File(self.filename)
pdataset = hdf.require_group("/peaks")
replace_dataset(pdataset, "fit_extracts", self.fitgrid)
replace_dataset(pdataset, "fits", self.fits)
hdf.close()
def write_hdf5(self, file=None):
if file is None:
file = self.filename
else:
self.filename = file
hdf = h5py.File(file)
msdata = hdf.require_group(self.topname + "/" + str(self.index))
replace_dataset(msdata, "raw_data", self.rawdata)
replace_dataset(msdata, "fit_data", self.fitdat)
replace_dataset(msdata, "processed_data", self.data2)
replace_dataset(msdata, "mass_data", self.massdat)
replace_dataset(msdata, "mz_grid", self.mzgrid)
replace_dataset(msdata, "mass_grid", self.massgrid)
replace_dataset(msdata, "baseline", self.baseline)
replace_dataset(msdata, "charge_data", self.zdata)
for key, value in list(self.attrs.items()):
msdata.attrs[key] = value
hdf.close()
def write_hdf5(self, file=None, vars_only=False):
if file is None:
file = self.filename
else:
self.filename = file
hdf = h5py.File(file, 'a')
msdata = hdf.require_group(self.topname + "/" + str(self.index))
if not vars_only:
replace_dataset(msdata, "raw_data", self.rawdata.astype(self.eng.config.dtype))
# print(self.eng.config.dtype)
# replace_dataset(msdata, "fit_data", self.fitdat)
replace_dataset(msdata, "processed_data", self.data2.astype(self.eng.config.dtype))
replace_dataset(msdata, "mass_data", self.massdat.astype(self.eng.config.dtype))
replace_dataset(msdata, "mz_grid", self.mzgrid.astype(self.eng.config.dtype))
replace_dataset(msdata, "mass_grid", self.massgrid.astype(self.eng.config.dtype))
# replace_dataset(msdata, "baseline", self.baseline)
replace_dataset(msdata, "charge_data", self.zdata.astype(self.eng.config.dtype))
for key, value in list(self.attrs.items()):
msdata.attrs[key] = value
hdf.close()