Python利用xlrd与xlwt筛选Excel中最低势能面组态数据

import xlrd
import xlwt

# read xls file
readfile = xlrd.open_workbook('./beta-gamma-constrain.xlsx')
readsheet = readfile.sheet_by_name('Sheet1')

beta = readsheet.col_values(0)
gamma = readsheet.col_values(1)
energy = readsheet.col_values(2)
config = readsheet.col_values(3)
'''
print(beta)
print(gamma)
print(energy)
print(config)
'''
beta_2f = [round(x, 2) for x in beta]

beta_gamma = dict(zip(beta_2f, gamma))
beta_energy = dict(zip(beta_2f, energy))
beta_config = dict(zip(beta_2f, config))

for i in range(0, len(beta_2f)):
  if energy[i] < beta_energy[beta_2f[i]]:
    beta_gamma[beta_2f[i]] = gamma[i]
    beta_energy[beta_2f[i]] = energy[i]
    beta_config[beta_2f[i]] = config[i]
  else:
    continue

print(beta_gamma)
print(beta_energy)
print(beta_config)

# write xls file
write_excl = xlwt.Workbook(encoding='utf-8')
excl_sheet = write_excl.add_sheet('Sheet1')

j = 0
for key, value in beta_gamma.items():
  excl_sheet.write(j, 0, key)
  excl_sheet.write(j, 1, value)
  excl_sheet.write(j, 2, beta_energy[key])
  excl_sheet.write(j, 3, beta_config[key])
  j = j+1

write_excl.save("xx.xls")