manual test run for Becksteinlab/hop

HOP_TESTRUN.sh

#!/bin/bash

# get test data from https://www.dropbox.com/sh/jp1n4zc7q5nxvzf/AABrM8iEypZE-g2gOFfOgahRa?dl=0 
# see https://github.com/Becksteinlab/hop/wiki/Testing#manual-tests

TESTDIR=analysis

PSF=ifabp_water.psf
DCD=rmsfit_ifabp_water_1.dcd
CUTOFF=1.3
DELTA=2.0


rm -rf $TESTDIR

hop-generate-densities.py -s ${PSF} -f ${DCD} -A "name OH2" -D ${TESTDIR} \
			  --delta=$DELTA --threshold=$CUTOFF || exit 1
hop-generate-hoptraj.py -s ${PSF} -f ${DCD} -o ${TESTDIR}/hoptraj \
			  ${TESTDIR}/water.pickle || exit 1
hop-generate-hopgraph.py  -s ${TESTDIR}/hoptraj.psf -f ${TESTDIR}/hoptraj.dcd \
			  -o ${TESTDIR}/hopgraph ${TESTDIR}/water.pickle || exit 1

Script was used in Becksteinlab/hop#11

get test data from https://www.dropbox.com/sh/jp1n4zc7q5nxvzf/AABrM8iEypZE-g2gOFfOgahRa?dl=0