Improve alignment when we print free energies in notebook too
@@ -472,18 +472,18 @@ class HealthReportData(object):
elif 'solvent1' in phase:
calculation_type = ' of solvation'
- print("Free energy{}: {:16.3f} +- {:.3f} kT ({:16.3f} +- {:.3f} kcal/mol)".format(
+ print('Free energy{:<13}: {:9.3f} +- {:.3f} kT ({:.3f} +- {:.3f} kcal/mol)'.format(
calculation_type, DeltaF, dDeltaF, DeltaF * kT / units.kilocalories_per_mole,
dDeltaF * kT / units.kilocalories_per_mole))
for phase in self.phase_names:
- print("DeltaG {:<25} : {:16.3f} +- {:.3f} kT".format(phase, data[phase]['DeltaF'],
+ print('DeltaG {:<17}: {:9.3f} +- {:.3f} kT'.format(phase, data[phase]['DeltaF'],
data[phase]['dDeltaF']))
if data[phase]['DeltaF_standard_state_correction'] != 0.0:
- print("DeltaG {:<25} : {:25.3f} kT".format('standard state correction',
+ print('DeltaG {:<17}: {:18.3f} kT'.format('standard state correction',
data[phase]['DeltaF_standard_state_correction']))
print('')
- print("Enthalpy{}: {:16.3f} +- {:.3f} kT ({:16.3f} +- {:.3f} kcal/mol)".format(
+ print('Enthalpy{:<16}: {:9.3f} +- {:.3f} kT ({:.3f} +- {:.3f} kcal/mol)'.format(
calculation_type, DeltaH, dDeltaH, DeltaH * kT / units.kilocalories_per_mole,
dDeltaH * kT / units.kilocalories_per_mole))
self._free_energy_run = True
