def __init__(self, filename="", run_dir="", verbose=False, raiseErrors=True): """ Extract relevant data from resum_scaling function in xupy """ from xupy import resum_scaling self.resolution = [] self.CChalf = [] self.s = [] self.vector = [] self.HighResCChalf = float() self.HighRes = float() if not run_dir: run_dir = "./" self.run_dir = run_dir # full_filename = os.path.join(self.run_dir, filename) # if filename: try: fp = open(full_filename, "r") self.lp = fp.read() fp.close() except: raise IOError, "Can't read file: %s" % full_filename else: self.lp = "" if full_filename.count("CORRECT.LP"): self.s = resum_scaling(lpf=os.path.join(run_dir, "CORRECT.LP")) self.get_XDS_CChalf() else: if filename: raise IOError, "Don't know how to parse file: %s" % \ full_filename
f = open("XSCALE.INP","w") f.write(template_str % refdic) f.write(" MERGE=FALSE\n\n") for file in xds_input_files: hklf = XDSReflectionFile(file) f.write(" INPUT_FILE= %s\n" % file) f.write(" INCLUDE_RESOLUTION_RANGE= %s\n" % hklf.header["INCLUDE_RESOLUTION_RANGE"]) f.write(" FRIEDEL'S_LAW= %s\n" % hklf.header["FRIEDEL'S_LAW"]) f.write(" ! CORRECTIONS= DECAY MODULATION ABSORPTION\n") f.close() exec_prog("%s" % (xscale_exec), stdout=None, stderr="xupy.stderr") s = resum_scaling(lpf="XSCALE.LP") if not s: print "\nERROR while running XSCALE" sys.exit() #else: # print s print _fmt_final_stat % vars(s) if s.absent: print _fmt_AbsIav % vars(s) if ["FRIEDEL'S_LAW"] == "FALSE": print _fmt_anomal % vars(s) sys.exit()
f.write(" INPUT_FILE= %s\n" % hklf.fileName) if resolution: res_range = "100 %.3f" % (resolution) f.write(" INCLUDE_RESOLUTION_RANGE= %s\n" % res_range) elif "INCLUDE_RESOLUTION_RANGE" in hklf.header: f.write(" INCLUDE_RESOLUTION_RANGE= %s\n" % \ hklf.header["INCLUDE_RESOLUTION_RANGE"]) f.write(" FRIEDEL'S_LAW= %s\n" % hklf.header["FRIEDEL'S_LAW"]) if scale == 0: f.write(" CORRECTIONS= NONE\n") else: f.write(" ! CORRECTIONS= DECAY MODULATION ABSORPTION\n") f.close() exec_prog("%s" % (xscale_exec), stdout=None, stderr="xupy.stderr") s = resum_scaling(lpf="XSCALE.LP") if not s: print "\nERROR while running XSCALE" sys.exit() #else: # print s print _fmt_final_stat % vars(s) if s.absent: print _fmt_AbsIav % vars(s) if ["FRIEDEL'S_LAW"] == "FALSE": print _fmt_anomal % vars(s) sys.exit() #### Default values float_arg = []
result.sort() return result if __name__ == '__main__': digit_template = ".???" if "-old" in sys.argv: digit_template = ".*" sys.argv.remove("-old") facteur_names = " " for a in facteur_repr: fmt = a[2].split(".")[0].replace("d", "") + "s" facteur_names += ((fmt % a[0]) + " ") print facteur_names if len(sys.argv) >= 2: file_list = sys.argv[1:] else: file_list = list_lp("CORRECT.LP" + digit_template) #print " "+len(facteur_names)*"%7s" % tuple(facteur_names) for lp in file_list: stat = xupy.resum_scaling(lpf=lp) print "%3s" % (lp.split(".")[-1]), if not stat: print "Error in CORRECT." continue for k in facteur_repr: print k[2] % stat[k[1]], print
for name in names: if fnmatch.fnmatch(name, pattern) and os.path.isfile(name): result.append(name) result.sort() return result if __name__ == '__main__': digit_template = ".???" if "-old" in sys.argv: digit_template = ".*" sys.argv.remove("-old") facteur_names = " " for a in facteur_repr: fmt = a[2].split(".")[0].replace("d","")+"s" facteur_names += ((fmt % a[0]) + " ") print facteur_names if len(sys.argv) >= 2: file_list = sys.argv[1:] else: file_list = list_lp("CORRECT.LP"+digit_template) #print " "+len(facteur_names)*"%7s" % tuple(facteur_names) for lp in file_list: stat = xupy.resum_scaling(lpf=lp) print "%3s" % (lp.split(".")[-1]), if not stat: print "Error in CORRECT."; continue for k in facteur_repr: print k[2] % stat[k[1]], print