C++ (Cpp) CMol::Query_Angle示例

double Geo_Constraint_Angle(unsigned n, const double *x, double *grad, void *data)
{
	int ia, ib, ic, iPos;
	double theta, theta0, g[3][3];
	CMol* pMol;
	GEO_FIX_ANGLE *Geo_Fix_theta;

	Geo_Fix_theta = (GEO_FIX_ANGLE*)data;
	pMol = (CMol*)(Geo_Fix_theta->pMol);
	ia = Geo_Fix_theta->ia;
	ib = Geo_Fix_theta->ib;
	ic = Geo_Fix_theta->ic;
	theta0 = Geo_Fix_theta->theta0;

	if(grad)	{
		theta = pMol->Query_Angle(ia, ib, ic, 1, g);
		memset(grad, 0, sizeof(double)*n);

		iPos = 3 * ia;
		grad[iPos  ] = g[0][0];
		grad[iPos+1] = g[0][1];
		grad[iPos+2] = g[0][2];

		iPos = 3 * ib;
		grad[iPos  ] = g[1][0];
		grad[iPos+1] = g[1][1];
		grad[iPos+2] = g[1][2];

		iPos = 3 * ic;
		grad[iPos  ] = g[2][0];
		grad[iPos+1] = g[2][1];
		grad[iPos+2] = g[2][2];
	}
	else	{
		theta = pMol->Query_Angle(ia, ib, ic, 0, g);
	}

	return (theta - theta0);
}