13 #ifndef __RD_MMFFSTRETCHBEND_H__
14 #define __RD_MMFFSTRETCHBEND_H__
42 const unsigned int idx2,
const unsigned int idx3,
48 double getEnergy(
double *pos)
const;
49 void getGrad(
double *pos,
double *grad)
const;
55 int d_at1Idx, d_at2Idx, d_at3Idx;
56 double d_restLen1, d_restLen2, d_theta0;
57 std::pair<double, double> d_forceConstants;
62 const MMFFStbn *mmffStbnParams);
65 const double deltaDist1,
const double deltaDist2,
const double deltaTheta,
66 const std::pair<double, double> forceConstants);