10 #ifndef __RD_BONDSTRETCH_H__ 11 #define __RD_BONDSTRETCH_H__ 39 void getGrad(
double *pos,
double *grad)
const;
43 int d_end1Idx,d_end2Idx;
45 double d_forceConstant;
class to store atomic parameters for the Universal Force Field
The bond-stretch term for the Universal Force Field.
double calcBondRestLength(double bondOrder, const AtomicParams *end1Params, const AtomicParams *end2Params)
calculates and returns the UFF rest length for a bond
abstract base class for contributions to ForceFields
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
virtual BondStretchContrib * copy() const
return a copy
double getEnergy(double *pos) const
returns our contribution to the energy of a position
A class to store forcefields and handle minimization.
double calcBondForceConstant(double restLength, const AtomicParams *end1Params, const AtomicParams *end2Params)
calculates and returns the UFF force constant for a bond