Exemplo n.º 1
0
 def summary(self, fermilevel, log):
     self.cavity.summary(log)
     log()
     log('Solvation Energy Contributions:')
     for ia in self.interactions:
         E = Hartree * getattr(self, 'e_' + ia.subscript)
         log('%-14s %+11.6f' % (ia.subscript + ':', E))
     E_el_free = Hartree * self.e_el_free
     E_el_extrapolated = Hartree * self.e_el_extrapolated
     log('%-14s %+11.6f' % ('el (free):', E_el_free))
     log('%-14s %+11.6f' % ('el (extrpol.):', E_el_extrapolated))
     log('el (free) is composed of:')
     RealSpaceHamiltonian.summary(self, fermilevel, log)