Difference between revisions of "MergeLysozyme0.csh"

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(Created page with "<pre> #!/bin/csh -f set runs = 21,22,23,24,25,26,27 set datastring = `python -c "print ' '.join(['data=../../results/e157/r%04d/003/integration'%i for i in [${runs}]])"`...")
 
 
Line 2: Line 2:
 
#!/bin/csh -f
 
#!/bin/csh -f
  
set runs = 21,22,23,24,25,26,27
+
set trial1=${1}
+
set trial2=${2}
set datastring  = `python -c "print ' '.join(['data=../../results/e157/r%04d/003/integration'%i for i in [${runs}]])"`
+
set datadir1 = /reg/d/psdm/cxi/cxi84914/scratch/$USER/results/e239
 +
set datadir2 = /reg/d/psdm/cxi/cxi84914/scratch/$USER/results/e240
 +
set runs1 = 27,28,29,31
 +
set runs2 = 3,4,5,6,7,10,12,14,16,17,18,19,21,24,25,26,27,28,29,30,32,33,34,35,36,37,38,39,40
 +
set datastring1=`python -c "print' '.join(['data=${datadir1}/r%04d/${trial1}/integration'%i for i in [${runs1}]])"`
 +
set datastring2=`python -c "print' '.join(['data=${datadir2}/r%04d/${trial2}/integration'%i for i in [${runs2}]])"`
 +
set tag=last_BT_${trial1}_${trial2}_2.1_
  
set tag = "2tli"
+
 
 +
set tag = "4etc"
  
 
set effective_params = "d_min=2.1 \
 
set effective_params = "d_min=2.1 \
 
output.n_bins=10 \
 
output.n_bins=10 \
${datastring} \
+
${datastring1} \
model=/reg/neh/home3/USERNAME/myrelease/cxi84914/${tag}.pdb \
+
${datastring2} \
 +
model=(path to user home)/USERNAME/myrelease/cxi84914/${tag}.pdb \
 
backend=FS \
 
backend=FS \
 
pixel_size=0.11 \
 
pixel_size=0.11 \
Line 18: Line 26:
 
plot_single_index_histograms=False \
 
plot_single_index_histograms=False \
 
raw_data.sdfac_auto=True \
 
raw_data.sdfac_auto=True \
scaling.mtz_file=/reg/neh/home3/USERNAME/myrelease/cxi84914/${tag}.mtz \
+
scaling.mtz_file=(path to user home)/USERNAME/myrelease/cxi84914/${tag}.mtz \
 
scaling.mtz_column_F=iobs \
 
scaling.mtz_column_F=iobs \
 
scaling.show_plots=False \
 
scaling.show_plots=False \
Line 30: Line 38:
 
significance_filter.sigma=0.5 \
 
significance_filter.sigma=0.5 \
 
min_corr=0.1 \
 
min_corr=0.1 \
output.prefix=thermoanom_${tag}"
+
output.prefix=GdLysozymeanom_${tag}"
  
 
set eff_params2 = `echo $effective_params|sed -e "s/anomalous=False/anomalous=True/g"|sed -e "s/anom_/noanom_/g"`
 
set eff_params2 = `echo $effective_params|sed -e "s/anomalous=False/anomalous=True/g"|sed -e "s/anom_/noanom_/g"`

Latest revision as of 20:57, 1 October 2014

#!/bin/csh -f

set trial1=${1}
set trial2=${2}
set datadir1 = /reg/d/psdm/cxi/cxi84914/scratch/$USER/results/e239
set datadir2 = /reg/d/psdm/cxi/cxi84914/scratch/$USER/results/e240
set runs1 = 27,28,29,31
set runs2 = 3,4,5,6,7,10,12,14,16,17,18,19,21,24,25,26,27,28,29,30,32,33,34,35,36,37,38,39,40
set datastring1=`python -c "print' '.join(['data=${datadir1}/r%04d/${trial1}/integration'%i for i in [${runs1}]])"`
set datastring2=`python -c "print' '.join(['data=${datadir2}/r%04d/${trial2}/integration'%i for i in [${runs2}]])"`
set tag=last_BT_${trial1}_${trial2}_2.1_


set tag = "4etc"

set effective_params = "d_min=2.1 \
output.n_bins=10 \
${datastring1} \
${datastring2} \
model=(path to user home)/USERNAME/myrelease/cxi84914/${tag}.pdb \
backend=FS \
pixel_size=0.11 \
nproc=16 \
merge_anomalous=False \
plot_single_index_histograms=False \
raw_data.sdfac_auto=True \
scaling.mtz_file=(path to user home)/USERNAME/myrelease/cxi84914/${tag}.mtz \
scaling.mtz_column_F=iobs \
scaling.show_plots=False \
scaling.algorithm=mark0 \
scaling.log_cutoff=2. \
scaling.show_plots=True \
scaling.report_ML=True \
postrefinement.enable=False \
set_average_unit_cell=True \
rescale_with_average_cell=False \
significance_filter.sigma=0.5 \
min_corr=0.1 \
output.prefix=GdLysozymeanom_${tag}"

set eff_params2 = `echo $effective_params|sed -e "s/anomalous=False/anomalous=True/g"|sed -e "s/anom_/noanom_/g"`

cxi.merge ${effective_params}
cxi.xmerge ${effective_params}

cxi.merge ${eff_params2}
cxi.xmerge ${eff_params2}