SetGlobas/MolHandling(fixes)/DicePlayer Translation

Fixed Numerus functions in the SetGlobals file and MolHandling, translated DicePlayer and tested till, such as inertia_tensor, add_type, center_of_mass_to_origin. standard_orientation; and removed chglevel keyword

Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
This commit is contained in:
2021-10-24 00:55:11 -03:00
committed by Vitor Hideyoshi
parent 316acf4761
commit 6017f272b3
5 changed files with 64 additions and 77 deletions

View File

@@ -95,6 +95,7 @@ if __name__ == '__main__':
#### Bring the molecules to standard orientation and prints info about them
for i in range(len(internal.system.molecule)):
internal.outfile.write("\nMolecule type {}:\n\n".format(i + 1))
internal.system.molecule[i].print_mol_info(internal.outfile)
internal.outfile.write(" Translating and rotating molecule to standard orientation...")
@@ -134,9 +135,9 @@ if __name__ == '__main__':
# #Molcas.read_forces("grad_hessian.dat")
# #Molcas.read_hessian("grad_hessian.dat")
# ####
# #### Start the iterative process
# ####
####
#### Start the iterative process
####
# for cycle in range(internal.player.cyc, internal.player.cyc + internal.player.maxcyc):