Support load/save of NBO info

[molby/Molby.git] / MolLib / Molecule.h

diff --git a/MolLib/Molecule.h b/MolLib/Molecule.h
index b7da244..3edd403 100755 (executable)
--- a/MolLib/Molecule.h
+++ b/MolLib/Molecule.h
@@ -414,7 +414,7 @@ void MoleculeExchange(Molecule *mp1, Molecule *mp2);
 
 int MoleculeAddGaussianOrbitalShell(Molecule *mol, Int a_idx, Int sym, Int nprims, Int add_exp);
 int MoleculeAddGaussianPrimitiveCoefficients(Molecule *mol, Double exponent, Double contraction, Double contraction_sp);
-int MoleculeGetGaussianComponentInfo(Molecule *mol, Int comp_idx, Int *outAtomIdx, char *outLabel, Int *outShellIdx);
+int MoleculeGetGaussianComponentInfo(Molecule *mol, Int comp_idx, Int *outAtomIdx, char outLabel[32], Int *outShellIdx);
 int MoleculeSetMOCoefficients(Molecule *mol, Int idx, Double energy, Int ncomps, Double *coeffs);
 int MoleculeGetMOCoefficients(Molecule *mol, Int idx, Double *energy, Int *ncoeffs, Double **coeffs);
 int MoleculeSetMOInfo(Molecule *mol, Int rflag, Int ne_alpha, Int ne_beta);