11 #ifndef __RD_UFFPARAMS_H__ 12 #define __RD_UFFPARAMS_H__ 19 #define M_PI 3.14159265358979323846 28 return ((x < 1.0e-10) && (x > -1.0e-10));
33 }
else if (x < -1.0) {
89 const double G = 332.06;
137 std::map<std::string, AtomicParams>::const_iterator res;
138 res = d_params.find(symbol);
139 if (res != d_params.end()) {
140 return &((*res).second);
149 std::map<std::string, AtomicParams> d_params;
class to store atomic parameters for the Universal Force Field
double theta0
valence angle
const double G
bond force constant prefactor
double r1
valence bond radius
const double amideBondOrder
special case bond order for amide C-N bonds.
const double lambda
scaling factor for rBO correction
bool isDoubleZero(const double x)
double U1
torsional contribution for sp2-sp3 bonds
singleton class for retrieving UFF AtomParams
#define RDKIT_FORCEFIELD_EXPORT
double V1
sp3 torsional barrier parameter
class to store UFF parameters for van der Waals interactions
double GMP_Xi
GMP Electronegativity;.
const AtomicParams * operator()(const std::string &symbol) const
Looks up the parameters for a particular UFF key and returns them.
class to store UFF parameters for bond stretching
class to store UFF parameters for angle bending
class to store UFF parameters for inversions
double x1
vdW characteristic length
double GMP_Hardness
GMP Hardness.
double Z1
effective charge
class to store UFF parameters for torsions
double GMP_Radius
GMP Radius value.
double D1
vdW atomic energy
void clipToOne(double &x)
double zeta
vdW scaling term