def calculator_test():
"""
Test the calculator(s)
"""
# instantiate default Calculator object
# and define initial state
calc = Calculator(structure=dna, wavelength=1.2)
# calculate XRD for the structure, using defined engine
#data_out = calc.calculateXRD(structure=diamond, engine="ASE")
# calculate XRD for the structure, using default engine
data_out = calc.calculateXRD()
# create a chart object
chart = Chart()
# add powder data to the chart. This needs to be made such that
# setData doesn't need a type (setData1D/setDataCrystal) but rather
# gets set depending on the type of the argument passed
chart.setData1D(data_out)
# create MPL representation of the Chart object
#mpl_chart = chart.getMplChart()
#mpl_chart.show()
# or just show it directly
chart.show()
def year_distribution(start, end):
os.mkdir(chart_path) if not os.path.exists(chart_path) else ''
pubs_per_year = [0 for x in range(start, end)]
citation_per_year = [0 for x in range(start, end)]
# print(pubs_per_year)
year_labels = [str(x) for x in range(start, end)]
docs = copy.find({}, {'pubs': 1})
for doc in docs:
for pub in doc['pubs']:
if pub['year'] == '':
continue
year = int(pub['year'])
index = year - start
if 0 > index or index >= end - start:
continue
try:
pubs_per_year[index] += 1
if pub['citation'].isdigit():
citation_per_year[index] += int(pub['citation'])
except Exception as e:
print(pub['citation'])
print(len(pub['citation']))
print(index)
sys.exit()
# pubs_per_year = [year/1000 for year in pubs_per_year]
chart = Chart(50, 50)
chart.bar(citation_per_year,
end - start,
year_labels,
'publication number per year',
'year',
'number',
log=False,
fontsize=10)
# chart.bar(pubs_per_year,end-start,year_labels,'publication number per year','year','number',log=False,fontsize=10)
chart.save('pub_per_year', format='png')
chart.show()
