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#!/bin/sh
#
# Options
Q_BINS=21
TIME_WINDOW=500
MAX_FRAMES=10000
Q_POINTS=21
dt=50 # time difference between to frames in the trajectory file
q=31.4159265359 # 2pi/a in nanometer^-1
TRAJECTORY="lammpsrun/dump_T10"
OUTPUT="outputs/dynasor_1Dchain"
INDEXFILE="index.1000"
dynasor -f "$TRAJECTORY" \
--index=$INDEXFILE \
--om=$OUTPUT.m \
--op=$OUTPUT.pickle \
--q-bins=$Q_BINS \
--max-frames=$MAX_FRAMES \
--nt=$TIME_WINDOW \
--dt=$dt \
--q-sampling="line" \
--q-points=$Q_POINTS \
--q-direction=$q,0,0
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