74 lines
2.5 KiB
Python
74 lines
2.5 KiB
Python
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#!/usr/bin/env python3
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import pandas as pd
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import argparse
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import re
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parser = argparse.ArgumentParser()
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parser.add_argument("--source", "-s", metavar=("f0(MHz)", "nuc1(i.e. 1H)"), nargs=2)
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parser.add_argument("--dest", "-d", metavar="nuc2(i.e. 7Li) nucl3 ...", nargs="+")
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parser.add_argument("--near", "-n", metavar="RANGE", type=float)
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args = parser.parse_args()
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nuclear_magneton = 7.62259328 # MHz/T
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isotopes = pd.read_table('isotopetable.dat', comment="%", delim_whitespace=" ")
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isotopes["gamma in MHz/T"] = isotopes["gn"] * nuclear_magneton
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isotopes["stable"] = isotopes["stable"].replace(["-", "*"], ["yes","no"])
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isotopes["name"] = isotopes["name"].map(lambda x : x.capitalize() )
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pd.set_option("display.precision", 3)
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if args.source:
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f0, nuc1 = args.source
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try:
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f0 = float(f0)
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except:
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raise ValueError("f0 is not a number")
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try:
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nuc1_n, nuc1_name = re.findall(r"(\d+)(\D+)", nuc1)[0]
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nuc1_data = isotopes.query(f'symbol == "{nuc1_name}" & nucleons == {nuc1_n}')
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if nuc1_data.empty:
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raise IndexError("Isotope not in database", nuc1)
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else:
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nuc1_gamma = nuc1_data["gamma in MHz/T"]
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except:
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raise ValueError
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# input OK calculate now B0 and the Larmor freq. of the other nuclei
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print("Source")
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isotopes["B0 in T"] = f0/float(nuc1_gamma)
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isotopes["f0 in MHz"] = isotopes["gamma in MHz/T"] * (f0/float(nuc1_gamma))
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nuc1_data = isotopes.query(f'symbol == "{nuc1_name}" & nucleons == {nuc1_n}')
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print(nuc1_data.to_markdown())
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if args.dest:
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nuc_loc = []
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for nuc in args.dest:
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try:
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nuc_n, nuc_name = re.findall(r"(\d+)(\D+)", nuc)[0]
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_nuc_data = isotopes.query(f'symbol == "{nuc_name}" & nucleons == {nuc_n}')
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if _nuc_data.empty:
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# no isotope was found
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raise IndexError("Isotope not in database", nuc)
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elif _nuc_data.shape[0] > 1:
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# more than one was found (should not happen ever)
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raise IndexError("Multiple Isotopes in database, REALLY WEIRD ERROR", nuc)
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else:
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nuc_loc.append( int(_nuc_data.index.values))
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nuc_gamma = _nuc_data["gamma in MHz/T"]
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except:
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raise ValueError
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print("Destination")
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print(isotopes.loc[nuc_loc].to_markdown())
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if args.near:
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near_data = isotopes.query(f'{f0 - args.near} <= `f0 in MHz` <= {f0 + args.near}')
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print(f"Nearby nuclei (+/- {args.near} MHz ")
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print(near_data.sort_values(by="f0 in MHz").to_markdown())
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