def log(self):
log(" Nr Pop Chg Energy Ionization Affinity")
log.hline()
for number, cases in sorted(self.all.iteritems()):
for pop, energy in sorted(cases.iteritems()):
energy_prev = cases.get(pop - 1)
if energy_prev is None:
ip_str = ""
else:
ip_str = "% 18.10f" % (energy_prev - energy)
energy_next = cases.get(pop + 1)
if energy_next is None:
ea_str = ""
else:
ea_str = "% 18.10f" % (energy - energy_next)
log("%3i %3i %+3i % 18.10f %18s %18s" % (number, pop, number - pop, energy, ip_str, ea_str))
log.blank()
def log(self):
log(' Nr Pop Chg Energy Ionization Affinity'
)
log.hline()
for number, cases in sorted(self.all.iteritems()):
for pop, energy in sorted(cases.iteritems()):
energy_prev = cases.get(pop - 1)
if energy_prev is None:
ip_str = ''
else:
ip_str = '% 18.10f' % (energy_prev - energy)
energy_next = cases.get(pop + 1)
if energy_next is None:
ea_str = ''
else:
ea_str = '% 18.10f' % (energy - energy_next)
log('%3i %3i %+3i % 18.10f %18s %18s' %
(number, pop, number - pop, energy, ip_str, ea_str))
log.blank()