10 #ifndef __RD_UFFPARAMS_H__ 11 #define __RD_UFFPARAMS_H__ 18 #define M_PI 3.14159265358979323846 27 return ((x < 1.0e-10) && (x > -1.0e-10));
90 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);
148 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
double V1
sp3 torsional barrier parameter
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 van der Waals interactions
double GMP_Xi
GMP Electronegativity;.
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