Content:


Introduction

If you haven't brought your own datasets, there are enough example datasets available (see below). It might be good to

      mkdir -p ~/autoSHARP
      cd ~/autoSHARP
      run_autoSHARP.sh -h
 

Example datasets and tutorials

There are several examples and tutorials available, e.g.

          % run_autoSHARP.sh -seq 1o22.pir -ha "Se" \
                             -wvl 0.9778 peak -7 5 -sca 1o22_peak.sca \
                             -id autoSHARP_SAD | tee autoSHARP_SAD.lis
 
          % run_autoSHARP.sh -seq 3isy.pir -ha "Se" \
                             -wvl 0.97934 infl -11 3.3  -sca 3isy_aimless_0.97934A.sca \
                             -wvl 0.91162 hrem -1.8 3.3 -sca 3isy_aimless_0.91162A.sca \
                            -id autoSHARP_MAD | tee autoSHARP_MAD.lis
 
          % run_autoSHARP.sh -seq 3ZFT.pir \
                             -nat -sca 3ZFT_nat.sca \
                             -ha "Hg" -nsit 1 -wvl 1.54179 -sca 3ZFQ_Hg.sca \
                             -ha "Ir" -nsit 2 -wvl 1.54179 -sca 3ZFR_Ir.sca \
                             -id autoSHARP_MIRAS | tee autoSHARP_MIRAS.lis