pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00
Code Issues Packages Projects Releases Wiki Activity

Fixes #1786 (#2090)

Browse Source
This commit is contained in:
Greg Landrum
2018-10-04 14:30:56 +02:00
committed by Brian Kelley
parent b917fd4159
commit 32a19eaae9
1 changed files with 7 additions and 9 deletions
Download Patch File Download Diff File Expand all files Collapse all files

16
External/FreeSASA/RDFreeSASA.cpp vendored
View File

@@ -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<double> &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<double> &radii,
int confIdx, const SASAOpts &opts) {
PRECONDITION(mol.getNumConformers(), "No conformers in molecule");
PRECONDITION(confIdx < rdcast<int>(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<double> &radii,
freesasa_result_free(res);
return sasa;
}
}
} // namespace
double calcSASA(const RDKit::ROMol &mol, const std::vector<double> &radii,
int confIdx, const RDKit::QueryAtom *query,
@@ -194,4 +192,4 @@ const RDKit::QueryAtom *makeFreeSasaPolarAtomQuery() {
qa->setQuery(makePropQuery<Atom, std::string>("SASAClassName", "Polar"));
return qa;
}
}
} // namespace FreeSASA