10 #ifndef _RD_DISTGEOMUTILS_H_ 11 #define _RD_DISTGEOMUTILS_H_ 61 unsigned int numZeroFail=2,
67 bool randNegEig=
false,
68 unsigned int numZeroFail=2
107 double weightChiral=1.0,
108 double weightFourthDim=0.1,
109 std::map< std::pair<int,int>,
double> *extraWeights=0,
110 double basinSizeTol=5.0);
double pickRandomDistMat(const BoundsMatrix &mmat, RDNumeric::SymmMatrix< double > &distmat, RDKit::double_source_type &rng)
std::vector< RDGeom::Point * > PointPtrVect
ForceFields::ForceField * constructForceField(const BoundsMatrix &mmat, RDGeom::PointPtrVect &positions, const VECT_CHIRALSET &csets, double weightChiral=1.0, double weightFourthDim=0.1, std::map< std::pair< int, int >, double > *extraWeights=0, double basinSizeTol=5.0)
Setup the error function for violation of distance bounds as a forcefield.
A symmetric matrix class.
std::vector< ChiralSetPtr > VECT_CHIRALSET
bool computeInitialCoords(const RDNumeric::SymmMatrix< double > &distmat, RDGeom::PointPtrVect &positions, RDKit::double_source_type &rng, bool randNegEig=false, unsigned int numZeroFail=2)
boost::variate_generator< rng_type &, uniform_double > double_source_type
A class to store forcefields and handle minimization.
bool computeRandomCoords(RDGeom::PointPtrVect &positions, double boxSize, RDKit::double_source_type &rng)