13 #ifndef __RD_UFFINVERSION_H__
14 #define __RD_UFFINVERSION_H__
16 #include <boost/tuple/tuple.hpp>
40 unsigned int idx3,
unsigned int idx4,
int at2AtomicNum,
41 bool isCBoundToO,
double oobForceScalingFactor = 1.0);
43 double getEnergy(
double *pos)
const;
45 void getGrad(
double *pos,
double *grad)
const;
51 int d_at1Idx, d_at2Idx, d_at3Idx, d_at4Idx;
52 double d_forceConstant, d_C0, d_C1, d_C2;