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