import sys import pyxs.slnXS as slnXS import time t0 = time.time() slnXS.trans_mode = slnXS.TRANS_FROM_WAXS slnXS.WAXS_THRESH = 100 # set plot_data=True to see curves from the individual files # a label can be given to the averaged curve d1 = slnXS.process(["lysb_5mg-1.90s", "lysb_5mg-2.90s", "lysb_5mg-3.90s"], ["lysb_buf-1.90s", "lysb_buf-2.90s", "lysb_buf-3.90s"], detectors, qmax=0.19, qmin=0.11, reft=-1, conc=0, save1d=True, plot_data=True, fix_scale=51.9, filter_datasets=True, similarity_threshold=0.5 ) t1 = time.time() d1.save("tt") t2 = time.time() analyze(d1, qstart=0.02, qend=0.09, fix_qe=True, qcutoff=0.9, dmax=100) plt.show() print("Process Time: ", t1-t0) print("Save Time: ", t2-t1) print("Total Time: ", t2-t0)
import sys import pyxs.slnXS as slnXS slnXS.trans_mode = slnXS.TRANS_FROM_WAXS slnXS.WAXS_THRESH = 100 if len(sys.argv) < 3: print("Usage: proc.py sample buf protein_conc out_put_file") print("multiple files can be given for sample and buf") print('e.g. ./proc.py "lys20 file2" lysbuf4 3.7 lyso20.dat') exit() else: # set plot_data=True to see curves from the individual files # a label can be given to the averaged curve d1 = slnXS.process( sys.argv[1].split(), sys.argv[2].split(), detectors, qmax=0.19, qmin=0.11, reft=-1, conc=float(sys.argv[3]), save1d=True, fix_scale=51.9, # -51.5 ) d1.save(sys.argv[4]) analyze(d1, qstart=0.02, qend=0.09, fix_qe=True, qcutoff=0.9, dmax=100) plt.show()