10 #ifndef _RD_UFFBUILDER_H_ 11 #define _RD_UFFBUILDER_H_ 15 #include <boost/shared_array.hpp> 27 typedef std::vector<const ForceFields::UFF::AtomicParams *>
AtomicParamVect;
45 double vdwThresh=100.0,
47 bool ignoreInterfragInteractions=
true);
67 const AtomicParamVect ¶ms,
68 double vdwThresh=100.0,
70 bool ignoreInterfragInteractions=
true);
81 unsigned int pos, boost::uint8_t value);
83 (boost::shared_array<boost::uint8_t> &res,
unsigned int pos);
91 double vdwThresh=100.0,
bool ignoreInterfragInteractions=
true);
94 std::string torsionBondSmarts=
"[!$(*#*)&!D1]~[!$(*#*)&!D1]");
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.
ROMol is a molecule class that is intended to have a fixed topology.
Includes a bunch of functionality for handling Atom and Bond queries.
std::vector< const ForceFields::UFF::AtomicParams * > AtomicParamVect
A class to store forcefields and handle minimization.