diff --git a/External/FreeSASA/RDFreeSASA.cpp b/External/FreeSASA/RDFreeSASA.cpp index c51559c78..e2b79457c 100644 --- a/External/FreeSASA/RDFreeSASA.cpp +++ b/External/FreeSASA/RDFreeSASA.cpp @@ -49,13 +49,13 @@ const std::string SASA = "SASA"; const std::string SASAClass = "SASAClass"; // Class type, 0,1,2... etc const std::string SASAClassName = "SASAClassName"; // Class name, Polar, APolar etc... -} +} // namespace Atom namespace Molecule { const std::string SASA = "SASA"; // Total Solvent Accessible Surface area for molecule; } -} -} +} // namespace common_properties +} // namespace RDKit namespace FreeSASA { using namespace RDKit; @@ -96,8 +96,8 @@ bool classifyAtoms(ROMol &mol, std::vector &radii, radius = freesasa_classifier_radius(classifier, res_name, atom_name); if (radius == 0.0) { - BOOST_LOG(rdWarningLog) << "Atom " << atom->getIdx() - << " has zero radius" << std::endl; + BOOST_LOG(rdWarningLog) + << "Atom " << atom->getIdx() << " has zero radius" << std::endl; } cls = freesasa_classifier_class(classifier, res_name, atom_name); @@ -123,8 +123,6 @@ namespace { double internalCalcSASA(const ROMol &mol, const std::vector &radii, int confIdx, const SASAOpts &opts) { PRECONDITION(mol.getNumConformers(), "No conformers in molecule"); - PRECONDITION(confIdx < rdcast(mol.getNumConformers()), - "Conformer index out of range"); PRECONDITION(mol.getNumAtoms(), "Empty molecule"); freesasa_parameters params = freesasa_default_parameters; @@ -166,7 +164,7 @@ double internalCalcSASA(const ROMol &mol, const std::vector &radii, freesasa_result_free(res); return sasa; } -} +} // namespace double calcSASA(const RDKit::ROMol &mol, const std::vector &radii, int confIdx, const RDKit::QueryAtom *query, @@ -194,4 +192,4 @@ const RDKit::QueryAtom *makeFreeSasaPolarAtomQuery() { qa->setQuery(makePropQuery("SASAClassName", "Polar")); return qa; } -} +} // namespace FreeSASA