def report(self):
"""
Returns a detailed report on the packing of this structure.
"""
report = Report()
report.add_html_body(self.html_report())
if self.options["reportmode"] == "html":
return [report.get_html(), ""]
elif self.options["reportmode"] == "text":
return [report.get_text(), ""]
elif self.options["reportmode"] == "both":
return [report.get_text(), report.get_html()]
else:
raise "unknown report mode option '%s'" % options["reportmode"]
def report(self,options):
"""
Returns a detailed report on the packing of this structure.
"""
report = Report()
report.add_html_body(self.html_report(options))
if options['reportmode'] == 'html':
return [report.get_html(),None]
elif options['reportmode'] == 'text':
return [report.get_text(),None]
elif options['reportmode'] == 'both':
return [report.get_text(),report.get_html()]
else:
raise "unknown report mode option '%s'"%options['reportmode']
def get_surfdist_report(self,surfdist,options):
bins = options['surfdist_bins']
maxdepth = options['surfdist_maxdepth']
step = maxdepth/bins
count = [0] * bins
bigger = 0
total_count = 0
for s in surfdist:
if s == -1 or s == 9999: continue
for i in range(bins):
if s<=(i+1)*step:
total_count += 1
count[i] += 1
break
if s>maxdepth: bigger += 1
# write table
report = """<h2>Distances to next surface atom</h2>
<table>
<tr><th>bin</th><th>dist</th><th>#atoms</th></tr>
"""
for i in range(bins):
report += "<tr><td>%i</td><td>%5.2f</td><td>%i</td></tr>\n"%(i+1,step*(i+1),count[i])
report += "</table><p>total atoms counted: %i<br>"%total_count
report += "\natoms out of range: %i</p>\n"%bigger
hreport = Report()
hreport.add_html_body(report)
if options['reportmode'] == 'html':
return [hreport.get_html(),None]
elif options['reportmode'] == 'text':
return [hreport.get_text(),None]
elif options['reportmode'] == 'both':
return [hreport.get_text(),hreport.get_html()]
else:
raise "unknown report mode option '%s'"%options['reportmode']
return hreport
