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[discrete-z_Li_back_jump_prob_discrete.sh]: Get Normalization Factors
Use the new command-line option of the MDTool script `back_jump_prob_discrete.py`, `--norm-out`, to receive an output file with the normalization factors used to calculate the back-jump probabilities (see andthum/mdtools#201).
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analysis/lintf2_ether/mdt/discrete-z_Li_back_jump_prob_discrete.sh

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@@ -75,6 +75,7 @@ ${py_exe} -u \
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--f1 "${infile}" \
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--f2 "${infile}" \
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-o "${settings}_${system}_${analysis}_continuous.txt.gz" \
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--norm-out "${settings}_${system}_${analysis}_continuous_norm.txt.gz" \
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-b "0" \
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-e "-1" \
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--every "1" \
@@ -90,6 +91,7 @@ ${py_exe} -u \
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--f1 "${infile}" \
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--f2 "${infile}" \
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-o "${settings}_${system}_${analysis}.txt.gz" \
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--norm-out "${settings}_${system}_${analysis}_norm.txt.gz" \
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-b "0" \
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-e "-1" \
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--every "1" ||
@@ -106,7 +108,9 @@ if [[ ! -d ${save_dir} ]]; then
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mkdir -v "${save_dir}" || exit
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mv -v \
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"${settings}_${system}_${analysis}.txt.gz" \
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"${settings}_${system}_${analysis}_norm.txt.gz" \
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"${settings}_${system}_${analysis}_continuous.txt.gz" \
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"${settings}_${system}_${analysis}_continuous_norm.txt.gz" \
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"${settings}_${system}_${analysis}_slurm-${SLURM_JOB_ID}.out" \
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"${save_dir}"
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bash "${bash_dir}/cleanup_analysis.sh" \

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