 |
RDKit
Open-source cheminformatics and machine learning.
|
Go to the documentation of this file.
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);
150 std::map<std::string, AtomicParams> d_params;
const double G
bond force constant prefactor
double D1
vdW atomic energy
double zeta
vdW scaling term
class to store UFF parameters for van der Waals interactions
class to store UFF parameters for bond stretching
class to store UFF parameters for inversions
double V1
sp3 torsional barrier parameter
double r1
valence bond radius
void clipToOne(double &x)
class to store UFF parameters for torsions
double GMP_Xi
GMP Electronegativity;.
#define RDKIT_FORCEFIELD_EXPORT
double U1
torsional contribution for sp2-sp3 bonds
static const char * symbol[119]
class to store UFF parameters for angle bending
double Z1
effective charge
singleton class for retrieving UFF AtomParams
const double lambda
scaling factor for rBO correction
class to store atomic parameters for the Universal Force Field
bool isDoubleZero(const double x)
double x1
vdW characteristic length
double GMP_Hardness
GMP Hardness.
const AtomicParams * operator()(const std::string &symbol) const
Looks up the parameters for a particular UFF key and returns them.
const double amideBondOrder
special case bond order for amide C-N bonds.
double GMP_Radius
GMP Radius value.
double theta0
valence angle