12 #ifndef __RD_MMFFSTRETCHBEND_H__ 13 #define __RD_MMFFSTRETCHBEND_H__ 41 const unsigned int idx1,
const unsigned int idx2,
const unsigned int idx3,
46 void getGrad(
double *pos,
double *grad)
const;
50 int d_at1Idx, d_at2Idx, d_at3Idx;
51 double d_restLen1, d_restLen2, d_theta0;
52 std::pair<double, double> d_forceConstants;
59 (
const double deltaDist1,
const double deltaDist2,
60 const double deltaTheta,
const std::pair<double, double> forceConstants);
double getEnergy(double *pos) const
returns our contribution to the energy of a position
class to store MMFF parameters for angle bending
abstract base class for contributions to ForceFields
std::pair< double, double > calcStbnForceConstants(const MMFFStbn *mmffStbnParams)
returns the std::pair of stretch-bend force constants for an angle
class to store MMFF parameters for stretch-bending
class to store MMFF parameters for bond stretching
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
The angle-bend term for MMFF.
virtual StretchBendContrib * copy() const
return a copy
A class to store forcefields and handle minimization.
std::pair< double, double > calcStretchBendEnergy(const double deltaDist1, const double deltaDist2, const double deltaTheta, const std::pair< double, double > forceConstants)
calculates and returns the stretch-bending MMFF energy