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Code Issues Releases Wiki Activity

Bug in molecule creation corrected

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This commit is contained in:
Anthony Scemama 2014-10-24 12:43:23 +02:00
parent 0203b8cb71
commit de9ad72f8b
2 changed files with 2 additions and 2 deletions
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2
ocaml/Makefile
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@ -23,7 +23,7 @@ ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml))
default: $(ALL_TESTS) $(ALL_EXE) default: $(ALL_TESTS) $(ALL_EXE)
executables: $(ALL_EXE) executables:
$(MAKE) -C $(QPACKAGE_ROOT)/data executables $(MAKE) -C $(QPACKAGE_ROOT)/data executables
%.inferred.mli: $(MLFILES) %.inferred.mli: $(MLFILES)

2
ocaml/Molecule.ml
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@ -90,7 +90,7 @@ let of_xyz_string
elec_alpha=(Elec_alpha_number.of_int 1) ; elec_alpha=(Elec_alpha_number.of_int 1) ;
elec_beta=(Elec_beta_number.of_int 0) } elec_beta=(Elec_beta_number.of_int 0) }
|> Charge.to_int |> Charge.to_int
) - 1 - charge ) + 1 - charge
|> Elec_number.of_int |> Elec_number.of_int
in in
let (na,nb) = Multiplicity.to_alpha_beta ne multiplicity in let (na,nb) = Multiplicity.to_alpha_beta ne multiplicity in