Add lspr related keys to results_dict
@@ -420,6 +420,11 @@ def main(argv=sys.argv, log_output=True, return_output_fname=False,
for i in range(len(Cext)):
print('Surface {}: {} nm^2'.format(surf_Cext[i], Cext[i]))
+ results_dict['time_Cext'] = toc - tic
+ results_dict['surf_Cext'] = surf_Cext
+ results_dict['Cext'] = Cext
+
+
else:
# Calculate solvation energy
print('Calculate Esolv')
@@ -474,7 +479,7 @@ def main(argv=sys.argv, log_output=True, return_output_fname=False,
print('Esurf = {} kcal/mol'.format(sum(E_surf)))
print('Ecoul = {} kcal/mol'.format(sum(E_coul)))
print('\nTime = {} s'.format(toc - TIC))
- results_dict['total_time'] = (toc - TIC)
+
results_dict['E_solv_kcal'] = sum(E_solv)
results_dict['E_solv_kJ'] = sum(E_solv) * 4.184
results_dict['E_surf_kcal'] = sum(E_surf)
@@ -482,6 +487,7 @@ def main(argv=sys.argv, log_output=True, return_output_fname=False,
results_dict['E_coul_kcal'] = sum(E_coul)
results_dict['E_coul_kJ'] = sum(E_coul) * 4.184
+ results_dict['total_time'] = (toc - TIC)
results_dict['version'] = pygbe.__version__
output_pickle = outputfname.split('-')
