11 #ifndef __RD_UFFPARAMS_H__ 12 #define __RD_UFFPARAMS_H__ 20 #define M_PI 3.14159265358979323846 29 return ((x < 1.0e-10) && (x > -1.0e-10));
34 }
else if (x < -1.0) {
90 const double G = 332.06;
138 std::map<std::string, AtomicParams>::const_iterator res;
139 res = d_params.find(symbol);
140 if (res != d_params.end()) {
141 return &((*res).second);
149 static class std::unique_ptr<ParamCollection> ds_instance;
150 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
static const char * symbol[119]
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