11 #ifndef RD_UFFBUILDER_H 12 #define RD_UFFBUILDER_H 16 #include <boost/shared_array.hpp> 17 #include <boost/scoped_ptr.hpp> 18 #ifdef RDK_THREADSAFE_SSS 21 #include <boost/noncopyable.hpp> 33 typedef std::vector<const ForceFields::UFF::AtomicParams *>
AtomicParamVect;
53 ROMol &mol,
double vdwThresh = 100.0,
int confId = -1,
54 bool ignoreInterfragInteractions =
true);
76 ROMol &mol,
const AtomicParamVect ¶ms,
double vdwThresh = 100.0,
77 int confId = -1,
bool ignoreInterfragInteractions =
true);
82 static const std::string &
string() {
return ds_string; }
83 static const ROMol *query();
88 static const std::string ds_string;
89 static boost::scoped_ptr<const ROMol> ds_instance;
90 #ifdef RDK_THREADSAFE_SSS 91 static std::once_flag ds_flag;
99 boost::uint8_t value);
109 boost::shared_array<boost::uint8_t> neighborMatrix,
110 double vdwThresh = 100.0,
111 bool ignoreInterfragInteractions =
true);
113 const ROMol &mol,
const AtomicParamVect ¶ms,
115 const std::string &torsionBondSmarts = DefaultTorsionBondSmarts::string());
RDKIT_FORCEFIELDHELPERS_EXPORT ForceFields::ForceField * constructForceField(ROMol &mol, const AtomicParamVect ¶ms, double vdwThresh=100.0, int confId=-1, bool ignoreInterfragInteractions=true)
Builds and returns a UFF force field for a molecule.
std::vector< const ForceFields::UFF::AtomicParams * > AtomicParamVect
#define RDKIT_FORCEFIELDHELPERS_EXPORT
A class to store forcefields and handle minimization.